Tight-binding molecular-dynamics study of transition-metal clusters

An efficient semiempirical molecular-dynamics technique to treat interactions in transition metals is introduced. The method is based on the tight-binding scheme incorporating d delectrons. Optimized geometries are obtained using this scheme for ${\mathrm{Ni}}_{\mathit{n}}$ clusters for n up to 10. The expected general trends for the various cluster properties are well described by our results. Important qualitative differences from semiconductor clusters are observed. The technique appears to be promising in modeling interactions in alloys containing semiconductor and metal atoms.