New molecular dynamics predicts fullerene formation

Dimitri A. Kornilov; Alexander I. Melker; Sergei N. Romanov

doi:10.1117/12.417640

1 February 2001 New molecular dynamics predicts fullerene formation

Dimitri A. Kornilov, Alexander I. Melker, Sergei N. Romanov

Proceedings Volume 4348, Fourth International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering; (2001) https://doi.org/10.1117/12.417640
Event: Fourth International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering, 2000, St. Petersburg, Russian Federation

Abstract

In this contribution, we report on a study of the growth of fullerens 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 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 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.

Citation Download Citation

Dimitri A. Kornilov, Alexander I. Melker, and Sergei N. Romanov "New molecular dynamics predicts fullerene formation", Proc. SPIE 4348, Fourth International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering, (1 February 2001); https://doi.org/10.1117/12.417640

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