Tight-binding molecular dynamics study of transition metal carbide clusters

A minimal-parameters basis is used to obtain a transferable tight-binding parametrization of the Ni–C interactions applicable to binary NimCn clusters. The data base for fitting the parameters is obtained from ab initio results for small NimCn, n+m⩽4, clusters obtained using the density functional method and the single, double and triple coupled-clusters method. The parametrization is incorporated into the tight-binding molecular dynamics scheme to study NimCn clusters of arbitrary sizes and the interaction of Ni with graphite. Our results are in very good agreement with experiment.