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Proceedings Paper

Fullerenes and nanotubes: molecular dynamics study
Author(s): Alexander I. Melker
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Paper Abstract

In this contribution, we report on a study of the growth of fullerens and nanotubes from small clusters. A key factor in molecular dynamics modeling is the choice of interatomic potential. Ab initio molecular dynamics requires extensive computer resources, so that is outside the scope of most complex systems. We have developed simpler molecular dynamics model of charges at bonds that takes into account the electronic and atomic degrees of freedom and which can be implemented using a personal computer. Our approach has the possibility of studying the excited states formed by electronic transitions. The fundamental difference is that previously one only considered the static atomic subsystem whereas now we investigate both subsystems, atomic and electronic, simultaneously. We have found that the cluster growth is accompanied by the resonance of the electronic and atomic degrees of freedom.

Paper Details

Date Published: 5 April 2004
PDF: 11 pages
Proc. SPIE 5400, Seventh International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering, (5 April 2004); doi: 10.1117/12.555383
Show Author Affiliations
Alexander I. Melker, St. Petersburg State Polytechnical Univ. (Russia)


Published in SPIE Proceedings Vol. 5400:
Seventh International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering
Alexander I. Melker, Editor(s)

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