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.

• Received 15 June 1994

DOI:https://doi.org/10.1103/PhysRevB.50.8903