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 i s obtained from (i) ab initio results for the NiSi dimer obtained usin g the density functional method and the single, double and triple coup led clusters method, and (ii) band structure results for the bulk NiSi 2. The parametrization is incorporated into the tight-binding molecula r dynamics scheme to study medium size NimSin, clusters. Our results a re in very good agreement with experiment. (C) 1998 Published by Elsev ier Science B.V. All rights reserved.