NONORTHOGONAL TIGHT-BINDING MOLECULAR-DYNAMICS STUDY OF SILICON CLUSTERS

A universal-parameter tight-binding molecular-dynamics technique is de tailed and used to obtain equilibrium geometries, energies, and vibrat ional frequencies of small silicon clusters. With this scheme there is complete agreement with ab initio results for the lowest-energy struc tures of clusters of size up to N =10 (for which ab initio results are available). The frequency analysis shows that it is important to incl ude the effects of nonorthogonality in order to obtain reasonable esti mates even for small clusters.