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10 October 2003 Carbon nanotubes: formation and computer simulation
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Proceedings Volume 5127, Sixth International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering; (2003) https://doi.org/10.1117/12.517942
Event: Sixth International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering, 2002, St. Petersburg, Russian Federation
Abstract
In this contribution, we report on a study of the growth of carbon nanotubes. 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 which 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 differnece is that previously one considered only an atomic subsystem whereas now we have investigated both subsystems, atomic and electronic, simultaneously. Our approach was applied to computer simulation of carbon fullerenes and in these paper we introduce results of research formation of nanotubes.
© (2003) COPYRIGHT Society of Photo-Optical Instrumentation Engineers (SPIE). Downloading of the abstract is permitted for personal use only.
Alexander I. Melker, Dimitri A. Kornilov, Sergei N. Romanov, and Nadya A. Izotova "Carbon nanotubes: formation and computer simulation", Proc. SPIE 5127, Sixth International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering, (10 October 2003); https://doi.org/10.1117/12.517942
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