Ep. Andribet et al., EMPIRICAL-APPROACH FOR THE INTERATOMIC POTENTIAL OF CARBON, Nuclear instruments & methods in physics research. Section B, Beam interactions with materials and atoms, 115(1-4), 1996, pp. 501-504
A new empirical potential for both diamond and graphite structures, in
spired by the previously published work by Heggie [J. Phys. Condensed
Matter 3 (1991) 3065; Carbon 30 (1992) 71], has been developed. This p
otential accounts for the weak attractive interaction between planes a
s well as for a direct interpolation between the sp(2) and the sp(3) o
rbital configurations. In order to check the validity of the proposed
interatomic potential we study by molecular dynamics (MD) carbon struc
tures (diamond and graphite) around the equilibrium and finally, the d
ynamic behaviour of a vacancy and an interstitial are also studied.