Collision dynamics of He@C60+He@C60 at low energies

Abstract

A semi-empirical molecular dynamics model is developed. The central collisions of C 60 +C 60 and He@C 60 +He@C 60 at different incident energies are investigated based on this model. It is found that the dimer structures have been produced at proper incident energies and these fullerene dimers could be formed by a self-assembly of C 60 fullerene and He@C 60 . The He atom has a significant effect at higher incident energy and this embedded He atom can enhance the stability of the dimer structure.

The neighbor list algorithm for a parallelepiped box in molecular dynamics simulations

“…For non-cubic simulation boxes, e.g. parallelepiped boxes, their efficiency and even validity are not proved, hence requiring proper modifications.In many cases where MD simulations are intended to study structural variation, utilization of parallelepiped boxes is inevitable [11][12][13][14][15] . These include but are not limited to structural, mechanical and dynamical responses of materials to external stress at the microscopic level.…”