Non-Conventional Tight-Binding Molecular Dynamics Simulation of Bare Silicon and Silicon-Hydrogen Clusters

Abstract

Bare silicon clusters with non-diamond and diamond-core structures, as well as silicon-hydrogen clusters, were simulated using a recently developed non-conventional tight- binding molecular-dynamics method. In the range of cluster sizes considered (up to 71 atoms), clusters with a diamond core were found to be energetically unfavorable compared to representative non-diamond clusters from a regular, one- dimensional growth pattern, proposed by the authors. It is shown that the method used here can reproduce the results of high-level ab initio methods including multi-level multi-step methods such as G3/B3LYP.