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 less than or equal to 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. (C) 1999 Elsevier Science B.V. All rights reserved.