A tight-binding molecular dynamics study of NimSin binary clusters

A transferable tight-binding parametrization of the Ni–Si interactions, from small binary NimSin clusters to bulk NiSi2, is presented within a minimal parameter basis. The data base for fitting the parameters is obtained from (i) ab initio results for the NiSi dimer obtained using the density functional method and the single, double and triple coupled clusters method, and (ii) band structure results for the bulk NiSi2. The parametrization is incorporated into the tight-binding molecular dynamics scheme to study medium size NimSin clusters. Our results are in very good agreement with experiment.