Large Scale Quantum Simulations:C60Impacts on a Semiconducting Surface

Abstract

We present tight binding molecular dynamics simulations of ${\mathrm{C}}_{60}$ impacts on the reconstructed diamond(111) surface, carried out with an $O\left(N\right)\mathrm{}$ method and with cells containing 1140 atoms. The results of our simulations are in very good agreement with experiments. Furthermore they provide a detailed characterization of the microscopic processes occurring during the collision and allow the identification of three impact regimes. Finally, the study of the reactivity between the cluster and the surface gives insight into the deposition mechanisms of ${\mathrm{C}}_{60}$ on semiconducting substrates.