Selected Papers on Nanotechnology-Theory and Modeling
This collection of 50 papers focuses on the theory and modeling of nanoscale materials and structures. The volume is intended to provide technoscientists from novice to expert an anthology of significant papers for the understanding of nanotechnological principles. Topics covered include nanotubes, quantum dots, photonic crystals, sculptured thin films, spintronics, nanomagnetics, and nanobiotechnology.
xi Small is Beautiful
Fei Wang, Akhlesh Lakhtakia
Section One
General
3 Theres plenty of room at the bottom
Richard P. Feynman (Engineering and Science 1960)
11 Molecular engineering: An approach to the development of general capabilities
for molecular manipulation
K. Eric Drexler (Proceedings of the National Academy of Sciences 1981)
Section Two
Carbon Nanotubes
17 Electronic and electromagnetic properties of nanotubes
Gregory Ya. Slepyan, Sergey A. Maksimenko, Akhlesh Lakhtakia,
Oleg M. Yevtushenko, Anton V. Gusakov (Physical Review B 1998)
30 Electron-phonon effects in graphene and armchair (10,10) single-wall
carbon nanotubes
L. M. Woods, G. D. Mahan (Physical Review B 2000)
43 Quantum conductance of carbon nanotubes with defects
Leonor Chico, Lorin X. Benedict, Steven G. Louie, Marvin L. Cohen
(Physical Review B 1996)
50 Electronic structure of deformed carbon nanotubes
Liu Yang , Jie Han (Physical Review Letters 2000)
54 Unusually high thermal conductivity of carbon nanotubes
Savas Berber, Young-Kyun Kwon, David Tomanek (Physical Review Letters 2000)
58 Effective medium theory of the optical properties of aligned carbon nanotubes
F. J. Garca-Vidal, J. M. Pitarke, J. B. Pendry (Physical Review Letters 1997)
Section Three
Nanoelectronics
65 Greens-function approach to quantum confinement
Ari Mizel, Marvin L. Cohen (Physical Review B 1998)
71 Interband absorption of light in a semiconductor sphere
Al. L. Efros, A. L. Efros (Sov. Phys. Semicond. 1982)
75 Theory of the linear and nonlinear optical properties of semiconductor
microcrystallites
S. Schmitt-Rink, D. A. B. Miller, D. S. Chemla (Physical Review B 1987)
88 Spontaneous emission probabilities at radio frequencies
E. M. Purcell (Physical Review 1946)
89 Lorentz local-field effects on spontaneous emission in dielectric media
Michael E. Crenshaw, Charles M. Bowden (Physical Review A 2001)
94 Pseudopotential study of electron-hole excitations in colloidal free-standing InAs
quantum dots
A. J. Williamson, Alex Zunger (Physical Review B 2000)
108 Statistical theory of Coulomb blockade oscillations: Quantum chaos in
quantum dots
Rodolfo A. Jalabert, A. Douglas Stone, Y. Alhassid (Physical Review Letters 1992)
112 Amplifying quantum signals with the single-electron transistor
Michel H. Devoret, Robert J. Schoelkopf (Nature 2000)
120 Electronic conduction through organic molecules
M. P. Samanta, W. Tian, S. Datta, J. I. Henderson, C. P. Kubiak
(Physical Review B 1996)
124 First-principles calculation of transport properties of a molecular device
M. Di Ventra, S. T. Pantelides, N. D. Lang (Physical Review Letters 2000)
128 Spin-polarized tunneling and magnetoresistance in ferromagnet/insulator
(semiconductor) single and double tunnel junctions subjected to an electric field
Xiangdong Zhang, Bo-Zang Li, Gang Sun, Fu-Cho Pu (Physical Review B 1997)
133 Tight-binding theory of tunneling giant magnetoresistance
J. Mathon (Physical Review B 1997)
Section Four
Nano-optics
145 Electromagnetic energy transfer and switching in nanoparticle chain arrays
below the diffraction limit
Mark L. Brongersma, John W. Hartman, Harry A. Atwater (Physical Review B 2000)
149 Optical pulse propagation in metal nanoparticle chain waveguides
Stefan A. Maier, Pieter G. Kik, Harry A. Atwater (Physical Review B 2003)
Section Five
Photonic Crystals
157 Inhibited spontaneous emission in solid-state physics and electronics
Eli Yablonovitch (Physical Review Letters 1987)
161 Strong localization of photons in certain disordered dielectric superlattices
Sajeev John (Physical Review Letters 1987)
165 Photonic bands: Convergence problems with the plane-wave method
H. S. Sozuer, J. W. Haus, R. Inguva (Physical Review B 1992)
176 Calculating photonic band structure
J. B. Pendry (Journal of Physics: Condensed Matter 1996)
200 Large omnidirectional band gaps in metallodielectric photonic crystals
Shanhui Fan, Pierre R. Villeneuve, J. D. Joannopoulos (Physical Review B 1996)
207 Symmetry, degeneracy, and uncoupled modes in two-dimensional photonic lattices
Kazuaki Sakoda (Physical Review B 1995)
212 Numerical method for localized defect modes in photonic lattices
Kazuaki Sakoda, Hitomi Shiroma (Physical Review B 1997)
218 High transmission through sharp bends in photonic crystal waveguides
Attila Mekis, J. C. Chen, I. Kurland, Shanhui Fan, Pierre R. Villeneuve,
J. D. Joannopoulos (Physical Review Letters 1996)
222 Polarization and dispersive properties of elliptical-hole photonic crystal fibers
M. J. Steel, R. M. Osgood, Jr. (Journal of Lightwave Technology 2001)
231 Optical pulse propagation in nonlinear photonic crystals
N. A. R. Bhat, J. E. Sipe (Physical Review E 2001)
Section Six
Sculptured Thin Films
249 Sculptured thin films (STFs) for optical, chemical and biological applications
A. Lakhtakia, R. Messier, M. J. Brett, K. Robbie (Innovations in Materials Research
1996)
261 Sculptured thin films: Accomplishments and emerging uses
Akhlesh Lakhtakia (Materials Science and Engineering C 2002)
269 Numerical study of the effective surface area of obliquely deposited thin films
Motofumi Suzuki, Yasunori Taga (Journal of Applied Physics 2002)
276 Reflection and transmission of optical narrow-extent pulses by axially excited
chiral sculptured thin films
J. B. Geddes III, A. Lakhtakia (The European Physical JournalApplied Physics 2001)
288 Coupling of Rayleigh-Wood anomalies and the circular Bragg phenomenon in slanted
chiral sculptured thin films
F. Wang, A. Lakhtakia, R. Messier
(The European Physical JournalApplied Physics 2002)
Section Seven
Nanomagnetics
305 Nanostructures and the proximity effect
M. I. Montero, Kai Liu, O. M. Stoll, A. Hoffmann, J. J. Akerman, J. I. Martin,
J. L. Vicent, S. M. Baker, T. P. Russell, C. Leighton, J. Nogues, Ivan K. Schuller
(Journal of Physics D: Applied Physics 2002)
310 Nanomagnetics
R. Skomski (Journal of Physics: Condensed Matter 2003)
Section Eight
DNA-based Nanotechnology
369 Advance and prospect of bionanomaterials
Daxiang Cui, Huajian Gao (Biotechnology Progress 2003)
379 Electrical transport through individual DNA molecules
Xin-Qi Li, YiJing Yan (Applied Physics Letters 2001)
382 DNA spintronics
M. Zwolak, M. Di Ventra (Applied Physics Letters 2002)
Section Nine
Atomistic Simulation Methods
387 Algorithms for macromolecular dynamics and constraint dynamics
W. F. van Gunsteren, H. J. C. Berendsen (Molecular Physics 1977)
404 Constant temperature molecular dynamics methods
Shuichi Nose (Progress of Theoretical Physics 1991)
Section Ten
Nanostructure Formation and Evolution
453 Molecular simulation studies of self-assembled monolayers of alkanethiols
on Au(111)
Shaoyi Jiang (Molecular Physics 2002)
468 Coarsening and slope evolution during unstable epitaxial growth
Pavel Smilauer, Dimitri D. Vvedensky (Physical Review B 1995)
478 Kinetic model of II-VI(001) semiconductor surfaces: Growth rates in atomic
layer epitaxy
T. Volkmann, M. Ahr, M. Biehl (Physical Review B 2004)
488 Growth and characterization of hydrogenated amorphous silicon thin films
from SiH2 radical precursor: Atomic-scale analysis
Saravanapriyan Sriraman, Eray S. Aydil, and Dimitrios Maroudas
(Journal of Applied Physics 2004)
502 100 nm period gratings produced by lithographically induced self-construction
Xinya Lei, Lin Wu, Paru Deshpande, Zhaoning Yu, Wei Wu, Haixiong Ge,
Stephen Y. Chou (Nanotechnology 2003)
507 Dynamic modeling and scaling of nanostructure formation in the lithographically
induced self-assembly and self-construction
Lin Wu, Stephen Y. Chou (Applied Physics Letters 2003)
511 Author Index
513 Subject Index
Small is Beautiful
1 Introduction
In a celebrated 1959 lecture, Richard Feynman [1] described his vision of a frontier where
an enormous amount of research could be carried out to manipulate and control objects at
small length scales. He specified several advantages of engineering at atomic and molecular
scales, such as biological emulation and perfect atomic duplication. There is no doubt that
Feynman proposed a new technology that, about four decades later, is among the hottest areas
in technoscience. This area is called nanotechnology.
The term nanotechnology can be traced back to more than two decades ago. In 1981, Eric
Drexler [2] described an approach for the nanoscale fabrication of complex structures by
means of nanoscale chemical machinery. In his 1986 book [3], Drexler used the term to
describe this capability, giving the term its initial widely accepted meaning. Since then,
the area of nanotechnology has broadened to include any novel structures and phenomenons at
the 1- to 100-nm scale that are created by any possible mechanism. With the coming of the
twenty-first century, nanotechnology began to occupy a vast mindscape in the world of
academic, industrial, and governmental research. Nanotechnology is now shaping up as a
megaideology in the minds of many researchers as well as those who control research funds
that seek a solution to any problem afflicting humankind [4]. The hype as well as the
expectations of nanotechnology have also engendered socioethical and sociopolitical issues,
which must be addressed in dialogs between technoscientists and the rest of humankind [5].
By consulting such electronic sources as
http://www.nano.gov,
http://www.nanotechweb.org, and
http://www.vjnano.org,
one will quickly realize that a huge fraction of nanotechnology research is focused on
experiments chiefly, novel syntheses and characterizations of nanostructures. Reported
research on theoretical modeling in nanotechnology the scope of this volume is scanty;
the contents of relevant journals as well as conference proceedings will confirm that
assessment. The preponderance of experimental research over theoretical research in
nanotechnology is due, in part, to the natural excitement about a revolutionary enterprise.
It may also be due in part to something Feynman pointed out 45 years ago: the value of
nanotechnology may lie not in the discovery of fundamental principles, but in the discovery
and exploitation of extraordinary phenomenons that occur at the nanoscale.
Nevertheless, physical principles must still be applied to nanotechnology, at least for the
purpose of explaining the strange phenomenons. Both macroscopic and atomic approaches apply
at the nanoscale, sometimes compatibly, sometimes not; and it becomes difficult to either
use both together or decide between the two approaches. This attribute of theoretical
nanotechnology is clearly evident from a recent handbook volume [6], and is also brought
out by the papers reproduced en facsimile in this volume.
2 Outline
This volume is intended to provide technoscientists with an anthology of significant papers
for the understanding of nanotechnological principles and relevant electromagnetic
phenomenons. Our selection is strongly focused on the theory and modeling of nanoscale
materials and structures. We hope to deliver a comprehensive knowledge of nanotechnology for
technoscientists ranging from novices to experts, and that most of the selected papers will
come to be regarded as seminal during the coming decades.
In addition to two introductory papers of general importance, papers selected for this
volume were classified into the following nine categories:
- carbon nanotubes,
- nanoelectronics,
- nanooptics,
- photonic crystals,
- sculptured thin films,
- nanomagnetics,
- DNA-based nanotechnology,
- atomistic simulation methods, and
- nanostructure formation and evolution.
Both theoretical and modeling studies on these topics have acquired a sufficient degree of
maturity as to merit consideration. The current state of the art in most of these categories
is substantially summarized elsewhere [6].
The technical level of the papers included in this volume generally requires the reader to
have experienced graduate studies in science or engineering. Limitations on the physical
size of this volume forced us to prune our initial selection, perhaps a bit too severely.
The final selection was based on our presumption that all technoscientists ought to have
easy access to certain papers in original. We humbly tender our apologies for any error of
judgment, and we hope that the following
sections of this editorial shall redeem us, at
least in part.
3 Carbon Nanotubes
Carbon nanotubes are long molecules, best conceptualized as rolled up sheets of carbon
atoms situated uniformly on a lattice. Their electronic, optical, and mechanical properties
could lead to nanoscale devices [7, 8]. Electron transport in nanotubes and through
nanotube junctions has been extensively studied, and two broad theoretical approaches have
emerged. The first approach encompasses firstprinciples numerical simulations, as
exemplified by Miyamoto et al. [9]. The second approach is phenomenological and can yield
analytically tractable results [10, 11]. Thus, Slepyan et al. [11] modeled a single
nanotube as a conducting sheath with prescribed boundary conditions. In particular, they
investigated conduction and the surface wave propagation in a nanotube exposed to both dc
and highfrequency fields, and thereby proposed the concept of nanotubes as nanowaveguides.
Later, Woods and Mahan [12] found that two processes of electronphonon interaction namely,
modulated hopping and exchange scattering govern the room-temperature electron transport.
Junctions of nanotubes form naturally due to defects [13], while different types of
nanotubes can be made to form T- and Y-junctions [14]. Quantum conduction in nanotube
junctions was first examined by Chico et al. [15], who used the tight-binding approximation
for electrons to formulate the Hamiltonian. They also formulated a Greens function for a
junction by following the principles of wave scattering. A conduction gap was found to
appear in a nanotube junction with defects that preserve the rotational symmetry of the
nanotubes. Soon after, Tamura and Tsukada [16] deduced a remarkable two-parameter scaling
law for conduction in metallic nanotube junctions. Furthermore, they proposed an analytic
expression for conduction in nanotube junctions by using the effective-mass theory [17] and
thus provided a clear physical interpretation of the scaling law.
The electronic properties of nanotubes have been exploited for quantum wires [18] and
single-electron transistors [19]. Nanotubes can be mechanically modulated to tune their
energy band structures [20, 21]. Extraordinarily high thermal conductivity in carbon
nanotubes was theoretically discovered by Berber [22] via nonequilibrium molecular dynamics
simulations. The effective permittivity of nanotube-based composite materials [23] was
derived by Garcia-Vidal et al. [24] based on photonic band structure calculations. Lakhtakia
et al. [25] established theoretically the manipulation of the transparency of such
composites by a magnetostatic field.
4 Nanoelectronics
4.1 Quantum dots
A quantum dot is between 1 and 10 nm in diameter: a length scale that is compatible with
quantum confinement of quasiparticle wave functions [26]. Due to quantum confinement as well
as the breaking of the translational symmetry [27], a quantum dot possesses discrete energy
levels that depend on its diameter. This quantumsize effect was first described by a simple
quantum box model [28] for single-particle states, wherein the electron motion is restricted
in all three dimensions by impenetrable walls. Based on this model, Schmitt-Rink et al. [29]
elucidated the optical properties of an isolated small quantum dot. In particular, they
found that the lowest interband transition in a quantum dot can saturate like a two-level
system, and that local-field effects [30, 31] can substantially affect the dots nonlinear
properties.
More sophisticated models for calculating excitonic or absorption spectrums of quantum dots
were proposed, based on single- and multi-band pseudopotentials for single-particle states
[32, 33] and the solutions of the two-body problems associated with phenomenons such as
electron-hole exchange and Coulomb screening [34]. Typically, the pseudopotential approach
yields electron wave functions that exhibit strong oddeven mixing and large valence-
conduction coupling, and predicts an excitonic gap that is considerably smaller than that
predicted by simple models [28, 35]. Also, quantum-confined absorption in ensembles of
quantum dots was theoretically investigated by Williamson and Zunger [33] by using a size-
scaling law formulated for isolated dots.
In order to measure the transport properties of a semiconductor quantum dot, it is connected
to external leads via point contacts. As the point contacts are pinched off, transport is
dominated by resonant tunneling through electron resonances. This leads to a series of
narrow peaks known as the Coulomb-blockade peaks in the conductivity as functions of
gate voltage. Based on the random-matrix theory [36] for quantum chaotic systems, Jalabert
et al. [37] developed a statistical treatment. The distributions of the Coulomb-blockade
peak heights were derived theoretically, and then confirmed experimentally [38]. Furthermore,
Alhassid et al. [39] described a crossover phenomenon of the peak spacing distribution from
a Wigner-Dyson to a Gaussian-like distribution.
4.2 Singleelectron and molecule devices
Siliconbased microelectronic devices continue to shrink in size, and may reach a lower
limit within a few years. Quantum effects are expected to play significant roles in
nanoscale devices, and may necessitate new device architectures. A particularly simple and
notable example of such a nanoscale device is the single-electron transistor (SET), in which
quantum tunneling is exploited to control and measure the movement of single electrons.
SETs may be regarded as extremely precise solid-state electrometers that can closely
approach the quantum limit of sensitivity for the detection of charge signals [40]. The
quantum-mechanical operating principles of SETs were ably reviewed by Devoret and
Schoelkopf [41], who also suggested that quantum shot noise would mean that a SET can
approach but not quite reach the quantum limit.
Devices made of single molecules are currently attracting attention for subnm
miniaturization, and prototypes have already been fabricated [42, 43]. The prospects of
single-molecule devices for high-performance information processing have been carefully
examined [44], while quantum-mechanical modeling of molecular systems has been strategically
developed to provide fundamental insights [45, 46]. In particular, Di Ventra et al. [47]
proposed a first-principles calculation of transport properties of a single-molecule device
based on the self-consistent treatment of the molecule-electrode system without empirical
adjustments. Most notably, the shape of the experimentally obtained currentvoltage curve
was successfully simulated.
4.3 Toward spintronics
The study of electronic devices that exploit both the charge and the spin of electrons
constitutes the new field of spintronics [48]. Because the spin of an electron engenders a
magnetic moment, spintronic devices can be manipulated by applied magnetic fields. In fact,
considerable impetus came from the discovery of giant magnetoresistance (GMR) in
ferromagnetic/ferromagnetic and ferromagnetic/nonmagnetic/ferromagnetic multilayers [49].
Depending on the relative orientation of the magnetization in the ferromagnetic layers, the
resistance of a multilayer heterostructure can be altered profoundly by an applied magnetic
field, from small (parallel magnetization) to large (antiparallel magnetization) magnitudes.
Similarly, a giant tunneling magnetoresistance (TMR) [50] was found in ferromagnet/
insulator/ferromagnet junctions, with the tunneling current depending on the spin
polarization of the ferromagnetic electrodes. Very recently, spin-polarized injection and
transport through semiconductor junctions promise to make spintronics compatible with the
existing chip technology; prototype semiconductor spin field-effect transistors have also
been fabricated [51].
Several theories have been proposed to explain TMR. A simple one is primarily based on the
conventional theory that the tunneling current is proportional to the product of the
densities of states of the two electrodes [52]. Another approach is to analyze the
transmission of the spindependent currents through a rectangular barrier separating the
two ferromagnetic electrodes wherein electrons can move freely [53]. The effect of an
applied electric field on TMR (i.e., the decrease of TMR with dc bias), has been
investigated using the same approach [54]. Landauers scattering theory of transport was
used by Mathon for a tight-binding model of spin-dependent scattering to bridge the
transition from the perpendicular GMR of a metallic system to the TMR of a tunneling
junction [55].
5 Nano-optics
From both the fundamental and applied points of view, it is compelling to consider optical
phenomenons that are simultaneously ultrafast and localized on the nanoscale [5660]. The
preponderance of research in this context has been experimental, and is therefore outside
the scope of this volume.
Advances in particle synthesis and fabrication have enabled a practically motivated study
of electromagnetic interaction between metal nanoparticles in ordered arrays with various
interparticle spacings. The optical properties of metal nanoparticles are dominated by
collective oscillations of the conduction electrons called surface plasmons [61, 62]. In
contrast to plasmons in bulk materials, these collective oscillations can be excited by
light, which leads to distinct resonances in the optical spectrums. One effect that is
related to surface plasmons is the enhancement of the field intensity near the surface of
metal nanoparticles by several orders of magnitude. Many applications of metal nanoparticles,
such as surface-enhanced Raman scattering [63, 64] and fluorescence [65], have been shown
to benefit from this effect. The ultrafast dephasing of surface phasmons, which occurs on a
time scale of only a few femtoseconds, is a key factor in the local field enhancement effect
[66].
An intriguing application of the interaction between metal nanoparticles is the construction
of waveguides at visible and near-infrared frequencies [67]. Interaction between adjacent
nanoparticles in plasmonic waveguides has been shown to set up coupled plasmonpolariton
modes, thereby leading to coherent energy transport. A point-dipole model [68], which allows
the determination of the dispersion relation and the pulse group velocity of the plasmonic
modes, was confirmed by the finite-difference timedomain (FDTD) modeling of pulse
propagation in metal-nanoparticle-chain waveguides [69].
6 Photonic Crystals
Photonic crystals are two and three-dimensionally periodic dielectric or metallodielectric
structures with forbidden spectral zones or band gaps for optical propagation [70, 71]. The
first papers were published about 15 years ago [72, 73]. Photonic crystals with complete
band gaps can find many applications, including the fabrication of lossless dielectric
mirrors and resonant cavities for optical light. The morphological scale of a photonic
crystal is typically of the order of one wavelength, which is much larger that that required
for the observation of quantum confinement effects in quantum dots. Nevertheless, devices
based on photonic crystals are expected to enable rapid progress in nanotechnology.
Computational techniques are commonly used to study electromagnetic wave propagation in
photonic crystals. Based on the Bloch theorem, the simple planewave expansion method is
applicable to delineate the band structures of photonic crystals of infinite size [74, 75].
However, this method is rather inefficient and timeconsuming, and suffers from poor
convergence [76]. A transfer matrix method was developed from the finite-difference
formulation of the frequency-domain Maxwell equations to deal with photonic crystals of
finite size and complicated morphology [77, 78]. The FDTD method, which is widely used by
microwave technoscientists [79], has also been adopted by the photonic-crystal community
[80].
The calculated photonic band structures can be compared with measured planewave
transmission spectrums, often quite successfully for band gaps. Yet, there may be uncoupled
eigenmodes in photonic crystals that cannot be excited by an external plane wave [81, 82].
By exploiting the symmetries of lattice structures, a group-theoretical analysis was shown
to identify those uncoupled modes in 2D photonic crystals [83]. Some of those uncoupled
eigenmodes can be identified as the totalreflection regimes in spite of their nonzero
density of states.
If a small defect is introduced in a photonic crystal, a set of defect modes can be created
in the band gap. The defect modes are highly localized around the defect, which physically
corresponds to the phenomenon of light confinement in the vicinity of the defect. Sakoda
and Shiroma [84] identified the defect modes in 2D photonic crystals in terms of radiation
by an oscillating electric dipole, and showed that defect modes can have all possible
symmetries.
The strong localization of light by defects is expected to have many applications. A defect
behaves like a microcavity, whose quality factor increases exponentially with the size of
the disordered photonic crystal [85]. Line defects in photonic crystals were theoretically
examined and experimentally tested to function as waveguides [86, 87]. Line defects can
even be bent and still guide waves efficiently [86], a feature that is in striking contrast
to the large transmission losses observed on bending conventional optical waveguides.
Photonic crystal fibers have also been theoretically studied [88, 89].
Since the linear optical properties of photonic crystals are now understood quite well
through standard computational techniques, attention has begun to shift to their nonlinear
optical properties. Bhat and Sipe [90] proposed a general theoretical approach for the
derivation of nonlinear dynamic equations to describe the propagation of optical pulses in
nonlinear photonic crystals. When they approximated the optical signal by an envelope
function to modulate a single Bloch function acting as the carrier wave, they obtained a
nonlinear Schrdinger equation with effective coefficients characterizing Kerr nonlinearity,
linear gain and loss, and material dispersion.
7 Sculptured Thin Films
Sculptured thin films (STFs) are nanostructured anisotropic materials with unidirectionally
varying properties that can be engineered using physical vapor deposition [91, 92]. The STF
concept emerged in the mid-1990s [93, 94] and became concrete within a few years [92]. The
ability to virtually instantaneously change the growth direction of the nanowire morphology
of STFs, through simple variations in the direction of the incident vapor flux, leads to a
wide spectrum of nanowire assemblies, ranging from slanted columns and chevrons to helixes
and superhelixes. Because their structure can be engineered at the 1- to 3-nm scale, STFs
can serve as laboratories to test the effects of nanostructure on light, theoretically as
well as experimentally, and to develop useful structureproperty relationships [95].
Some success has been reported in simulating the growth of STFs [96]. A nominal nanoscopic-
to-macroscopic model for the optical response properties of linear STFs was established
using the concept of local homogenization [92, 95]. Electromagnetic wave propagation in
chiral STFs was formulated and characterized thereby in the frequency domain, and led to the
exploitation of the circular Bragg phenomenon in the visible and infrared wavelength regimes
for polarization filters, optical sensors, and other applications [92, 97]. The circular
Bragg phenomenon was examined in the time domain as well [98], and a pulse-bleeding
phenomenon was identified as the underlying mechanism, which can drastically affect the
shapes, amplitudes, and spectral components of femtosecond pulses. More recently, slanted
chiral STFs were proposed [99] to couple the characteristic optical responses of volume
gratings and diffraction gratings in the STF architecture. The circular Bragg phenomenon
then appears in a nonspecular reflection mode, and is affected strongly by the slant angle.
Several other phenomenons have been predicted and theoretically understood [100102] using
a rigorous coupled-wave analysis.
8 Nanomagnetics
Magnetic nanostructures display a fascinating diversity of geometries and are becoming
increasingly important by providing new functionality and miniaturization, most notably for
sensors and data storage [103]. The length scales of magnetic nanostructures range from a
few interatomic distances to about 1000 nm, thereby bridging the gap between atomic-scale
magnetism and macroscopic magnetism. Moreover, because a magnetic field extends considerably
beyond the physical extent of its source, the interplay between size confinement and
proximity effects becomes particularly important in magnetic nanostructures [104]. We have
included a comprehensive review of nanomagnetics to present a rich variety of physical
phenomenons that would affect intrinsic and extrinsic magnetic properties due to
nanostructuring [105].
9 DNAbased Nanotechnology
Biology is quintessentially nanoscale. DNA, RNA, and proteins are nanoscale biocomponents
important for the execution of the cellular and higher functions of life and thus are the
best natural nanomaterials. Their electronic and photonic properties now provide a new
interdisciplinary frontier between life sciences and material sciences [106].
Although many fundamental problems remain unclear in DNAbased sciences, great advances
have been made in the development of nanobiotechnology which has been heralded by the
emergence of biochips, molecular motors, nanoscale biomimetic and composite materials,
nanobiosensors, and nano drug-delivery systems. A review plus an insightful discussion,
written by Cui and Gao [107], is highly recommended.
Electron transport in DNA has attracted considerable interest for possible use in molecular
electronics [108]. DNA can behave as a metallic conductor, a semiconductor, or an insulator
depending on different contacts, molecular lengths, and surrounding mediums [109, 110].
Furthermore, spin-polarized transport and the spinvalve effect have been predicted in
short DNA molecules sandwiched between ferromagnets [111].
10 Atomistic Simulation Methods
Over several decades, atomistic simulation methods such as molecular dynamics (MD) and
Monte Carlo (MC) methods have led to great strides in the description of materials [112].
In contrast to macroscopic modeling, atomistic modeling can greatly speed up the development
of materials at the nanoscale. The characteristic feature size of nanomaterial systems is
intermediate between those of isolated atoms and macroscopic systems, ranging from several
to hundreds of nanometers. Such nanosystems are ideal for atomistic simulation methods,
because simulations can be done for realistic sizes [113, 114].
MD and MC methods originated from classical statistical mechanics. Once a model for the
atomic interactions has been chosen, one can sample the microscopic states of a system
either deterministically (MD) or stochastically (MC). The microscopic degrees of freedom or
states usually consist of a set of positions and momentums of atomic particles. Temporal
averaging of the sampled microscopic states is used for MD simulations [115], and ensemble
averaging for MC simulations [116], in order to determine the macroscopic properties.
Whereas MC methods are extensively used to obtain finitetemperature equilibrium properties,
MD methods are applicable to both finitetemperature equilibrium and nonequilibrium
problems. The aim of MD methods is to trace the trajectory of the collection of atoms in
its phase space. The trajectories are calculated by integrating the equations of motion
obtained from the systems Hamiltonian. Various algorithms are used to integrate the
equations of motion in MD simulations, as reviewed by Gunsteren and Berendsen [117] for
macromolecular dynamics. Nanosystems must be modeled under isothermal conditions, because
such systems are often in thermal contact with the surrounding environment acting as a heat
bath for which purpose the Nose-Hoover thermostat [118, 119] is often employed.
Already there exists an extensive literature on atomistic simulations of nanosystems. A few
illustrative examples include MD simulations of carbon nanotubes [120, 121], DNA-nanotubes
[122], and nanoclusters [123]. Self-assembly is regarded as an extremely powerful approach
in the construction of nanoscale structures; and MD and MC methods have also been
extensively employed to simulate the formation of selfassembled monolayers on solid
substrates [124].
11 Nanostructure Formation and Evolution
Progress in epitaxial growth and advances in deposition and patterning processes have made
it possible to fabricate dedicated nanostructures for microelectronics. Molecular beam
epitaxy (MBE) and its variants remain attractive for the production of high-quality
semiconductor thin-film nanostructures [125, 126]. Alternatively, atomic layer epitaxy
(ALE) may be used for layer-by-layer deposition [127]. Although growth can be controlled
with subnanometer precision, and nonplanar or topographic substrates can be used, the
growth rate is restricted by the interactions between adatoms on the evolving surface. A
recipe was proposed to overcome the limitation, as a result of MC simulations of ALE [128].
Plasma-enhanced chemical vapor deposition (PECVD) from silane-containing discharges is
commonly used to grow nanocrystalline silicon as well as amorphous silicon films. MD
simulations were utilized to identify the growth precursors and the plasma radical-surface
reactions in the PECVD process [129131], thereby assisting in the development of control
paradigms.
Self-assembly techniques are low-cost and high-throughput ways of fabricating nanostructures
[132]. Self-assembled monolayers are formed by spontaneous chemisorption of organic
molecules on a solid surface. By combining DNA molecular recognition and self-assembly,
DNA-programmed assembly [133] and molecular lithography [134] are engendering a promising
strategy to make molecular-scale devices and circuits. Lithographically induced self-
assembly (LISA) [135] and self-construction (LISC) [136] techniques have been proposed as
well, indicating the capabilities of producing sub-100-nm structures rapidly and in a
controlled manner. Theoretical models of LISA and LISC were developed to decide the lower
and upper limits of the size of patterned nanostructures [136, 137].
Although the selection of papers for facsimile reproduction in this volume has been
restricted to the previously stated categories, we felt it necessary to discuss two
additional topics in our editorial essay: nanomechanics and quantum information processing.
12 Nanomechanics
Nanomechanics is an essential part of nanotechnology [138], not the least because of concern
for robustness during fabrication of any device as well as reliability during its subsequent
operation. Impurities and defects play a major role in the physical performances of
nanomaterials. Some nanostructures are formed solely due to the mechanical processes that
occur at the interfaces of different material phases, an excellent example being the self-
assembly of monolayers on solid surfaces. The monolayer molecules are diffused and combined
into a variety of nanoscale features, whose formation is heavily influenced by surface
stress [139] and substrate elasticity [140]. Also, the enormous mechanical strength of
carbon nanotubes has made them attractive for nanoscale reinforcement of composite materials
[141143].
Conventional mechanics of materials and structures is a continuum science. As the feature
size of structures becomes close to the atomic dimensions, the traditional continuum
mechanics breaks down due to the absence of an intrinsic length scale therein. Atomistic
models, which explicitly acknowledge the discrete nature of matter, must be resorted to for
modeling nanoscale dynamics [144]. However, it is difficult to extend atomistic approaches
to mesoscopic length scales, and therefore transitional theoretical frameworks and modeling
techniques must be developed. Multiscale modeling strategies have enjoyed some success for
both nanomechanics [145] and micromechanics [146].
Nanoscale fluid mechanics, or nanofluidics, is the study of fluid flow around and inside
nanoscale structures [114]. The development of nanoscale sensors and actuators for
biomolecular systems is providing a great impetus to nanofluidics. MD simulations and
theoretical studies in nanofluidics were triggered by cumulative experimental evidence
[147, 148], which resulted in a microscopic theory of nonequilibrium phenomenons in
nonhomogeneous fluids [149, 150]. Pozhar and Gubbin [151, 152] developed a rigorous
statistical mechanical approach to nonequlibrium phenomenons in very nonhomogeneous fluids,
including nanofluids. Their theory was later coupled with MD simulations to calculate the
viscosity of fluids confined in nanopores [153].
Interfaces between nanostructures play a critical role in nanoscale thermal transport. For
example, experiments have demonstrated that the close proximity of interfaces and the
extremely small volume of thermal dissipation significantly modify thermal transport in
siliconbased nanostructures [154]. Similarly, the thermal conductivity of superlattices
may differ from predictions by the Fourier heat conduction theory due to the presence of
phase interfaces. In fact, a large reduction in thermal conductivity of superlattices has
been observed [155], which is in agreement with predictions using the Boltzmann transport
equation [156].
13 Quantum Information Processing
For about a century, it has been generally recognized that all microscopic phenomenon can
be described and explained by the principles of quantum mechanics. These principles have
been extensively tested, and some of them are commonly used in current technologies. Other
principles, like the ones related to the superposition principle and the measurement
process, have only recently become important in some applications. In particular, they
form the basis of the theory of quantum information processing, which may revolutionize the
fields of communication and computation [157].
A major goal in quantum information science is to faithfully transfer quantum information
between a stable quantum memory and a reliable quantum communication channel. Because
quantum states cannot in general be copied, quantum information can only be distributed by
entangling the quantum memory with the communication channel.
The underlying issue in quantum communication is the generation of nearly perfect entangled
states between distant sites [158, 159]. All realistic schemes for quantum communication
are at present based on the use of photonic channels. However, the degree of entanglement
generated between two distant sites normally decreases exponentially with the length of the
connecting channel because of optical absorption and channel noise (e.g., due to thermal
fluctuations that are due to optical absorption) [160]. To regain a high degree of
entanglement, quantum repeaters must be used for long-distance communication [161].
Alternatively, it is possible to realize high-fidelity quantum communication over long
lossy channels by means of the collective excitations in atomic ensembles rather than in
single atoms [162]. This approach could be realized with simple linear optical systems,
benefitting in part from the ease of laser manipulation of atomic ensembles.
The existence of entangled states is attractive for rapid computation, but very few quantum
systems can fulfill the necessary requirements [163]. It is crucial to identify systems
wherein the quantum bits (qubits) are isolated sufficiently from their environments. In
many quantum optical systems, qubits can be manipulated very efficiently using lasers
[164, 165]. It is also possible to realize quantum computation with the quantum dot spin-
spin interactions in a single microcavity [166].
14 Concluding Remarks
Through this editorial essay, and by the selection of significant publications for
facsimile reproduction in this compact volume, we hope to provide a clear picture of the
successes of theoretical and modeling efforts relevant to nanoelectromagnetics.
Nanotechnology is barely postembryonic, and very few of us can claim to see the future
clearly. Yet, we venture to state here that a large fraction of our selection will be
viewed as seminal after a decade or two.
Although our selection is limited in scope by our own inability to grasp all the essential
attributes of an ongoing revolution of broad impact in technosciences, we feel that the
promise of nanotechnology has been brought out sufficiently clearly by the 50 selected
publications spanning 10 categories. Additional illumination is cast by the bibliography
attached to this essay. We expect that this volume shall inspire the production of
anthologies of papers on other aspects of nanotechnology.
We gratefully acknowledge consultations with Fredrik Boxberg and Jukka Tulkki (Helsinki
University of Technology); Joseph W. Haus (University of Dayton, Ohio); Vijay B. Shenoy
(India Institute of Science, Bangalore); and Gregory Ya. Slepyan and Sergey A. Maksimenko
(Belarus State University, Minsk); but none of them is to blame for our shortcomings. We
are grateful to Brian J. Thompson, Milestone Series Editor, for inviting us to edit this
volume, and to Margaret Thayer and Beth Huetter for efficiently coordinating its production.
Finally, we are appreciative of SPIE for undertaking this project at a pivotal point in the
evolution of nanotechnology, just when actual devices and applications seem poised to
spring forth.
In closing, we affectionately dedicate our editorial efforts to Russell Messier, friend,
mentor, and colleague, on the occasion of his retirement.
Fei Wang
Micron Technology, Inc.
Akhlesh Lakhtakia
The Pennsylvania State University
March 2006