New molecular dynamics predicts fullerene formation

Abstract

In this contribution, we report on a study ofthe 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.