Molecular Dynamics Study of Fullerite Cross-Linking under keV C60 and Arn Cluster Bombardment

Abstract

Molecular dynamics computer simulations are used to elucidate the cross-linking processes induced by 0.6–50 keV C60 and Arn cluster bombardment in a C60 fullerite solid sample. The obtained results indicate the presence of a “chemical effect” when C60 projectile is used. Namely, the bombarding C60 delivers additional, highly reactive, radicals which interact with the atoms of the fullerite sample, increasing the efficiency of the cross-linking process. The omission of those interactions in the analysis makes the C60 very similar to the case of the Ar18 bombardment. For Arn cluster bombardment, the initial energy per atom in the projectile is the parameter which has the predominant influence on the cross-linking process. Furthermore, a relationship between the energy thresholds for fragmentation of the target molecules and cross-linking initiation and the size of the Ar clusters is observed. Both of these thresholds decrease with increasing size of the projectile.