Tight-binding molecular-dynamics simulation of buckyball collisions

Abstract

The collisions between C60 molecules are studied by tight-binding molecular-dynamics simulations. We observe three different regimes of behavior as the collisions become more and more energetic: bouncing, fusion, and fragmentation. The critical energies for fusion and fragmentation as well as details of the energy transfer during the collision process for the bouncing regime are investigated. The collisions at several specific energies and orientations produce interesting novel molecules, such as small baby cages, caps, and even a "Russian-Doll" molecule in which a small cage is trapped in a bigger one. © 1993 American Chemical Society.