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

Abstract This paper uses a Tersoff potential molecular dynamics simulation to investigate the interaction between C60 molecules and a diamond substrate. The influence of the C60 molecule incident energy upon the bonding preference, i.e. sp3, sp2, sp or s is investigated. The current results reveal that the coating ratio actually increases rather than decreases as the incident energy of the C60 molecules is increased from 80 to 100 eV. Investigation of the transient structural variation of the C60 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 sp2 structure. The steady structure statistical analysis results show that the original sp2 structure of the C60 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 C60 molecules on the diamond substrate seldom results in the formation of an sp3 structure.