A molecular dynamics simulation investigation into the structure of fullerene C60 grown on a diamond substrate

This paper uses a Tersoff potential molecular dynamics simulation to investigate the interaction between C-60 Molecules and a diamond substrate. The influence of the C-60 molecule incident energy upon the bonding preference, i.e. sp(3), sp(2), sp or s is investigated. The current results reveal that the coating ratio actually increases rather than decreases as the incident energy of the C-60 molecules is increased from 80 to 100 eV. Investigation of the transient structural variation of the C-60 molecules shows that the additional increase in the bonding probability noted at an incident energy of 100 eV arises mainly from the changing of the structure from an s structure into an sp(2) structure. The steady structure statistical analysis results show that the original sp(2) structure of the C-60 molecules gradually transforms to an sp structure as the incident energy is increased from 1 to 40 eV. Furthermore, the existence of an s structure is identified at incident energies greater than 30 eV. Finally, it is observed that the impact of C-60 molecules on the diamond substrate seldom results in the formation of an sp(3) structure. (C) 2004 Elsevier Ltd. All rights reserved.