Molecular dynamics simulations and first-principles calculations were used to study the structures and formation probabilities of the isolated surface defects that were produced by the ion irradiation of (10•0) samples. The usual Tersoff potential was improved so as to describe realistically the inter-layer forces in graphite, and high-energy processes in C. Three defect structures were identified which corresponded to experimentally observed hillocks on graphite surfaces.

K.Nordlund, J.Keinonen, T.Mattila: Physical Review Letters, 1996, 77[4], 699-72