Due to the increasing demand for functionalization of graphene and its application as a functional element of real electronic and / or mechanical devices, as well as due to its unique adhesive and sensory abilities the actual problem is the use of graphene as a substrate on which the assembly of supramolecular structures. Elements of such structures can be different molecules driven by external factors, and can be easily transported on graphene. These molecules primarily include miniature spheroidal fullerenes easy to navigate on the surface of graphene, in particular icosahedral C₆₀. The aim of this work was to find an effective method of manipulation of fullerene C₆₀ on graphene. As such method we proposed to introduce in graphene sheet structural defect of the atomic framework namely defect Stone-Wales (pentagon-heptagon pairs). Another structural defect studied in this paper is adsorbed on the Stone-Wales defect hydrogen atom. Molecular dynamics and tight binding method were applied to calculate the location of the molecule C₆₀ on graphene sheet and its movement. To identify the regulatities of behavior of fullerene on graphene sheet we carried out a series of numerical experiments at different temperatures. In this paper we calculated the energy profile of interaction between fullerene and graphene sheet. Obtained results showed that forming on the surface of the graphene sheet defects in a certain way, one can control the trajectory of molecules on graphene.

Date Published: 24 March 2015
PDF: 7 pages
Proc. SPIE 9339, Reporters, Markers, Dyes, Nanoparticles, and Molecular Probes for Biomedical Applications VII, 93390Z (24 March 2015); doi: 10.1117/12.2080245

Published in SPIE Proceedings Vol. 9339:
Reporters, Markers, Dyes, Nanoparticles, and Molecular Probes for Biomedical Applications VII
Samuel Achilefu; Ramesh Raghavachari, Editor(s)