MOLECULAR-DYNAMICS SIMULATIONS OF THIN-FILM DIAMOND

The theoretical study of covalently bonded solid and thin films is discussed. A numerical Hartree-Fock solution of the Schrodinger equation is used to calculate the interatomic potential curve between carbon atoms in a C5 cluster which mimics the diamond configuration. A reparametrization is found for the theoretical potential proposed by Stillinger and Weber which has been widely applied to the study of silicon thin film structures and properties. The carbon-carbon potential is used in molecular dynamics simulations of carbon in bulk and in thin films. Extensions to include bonding in graphitic as well as diamond structures are underway. This project provides a rigorous first-principles theoretical approach to the study of carbon thin film structures and aims to investigate atomic processes at carbon surfaces and to elucidate the deposition conditions required for the fabrication of diamond thin films.