Non-Conventional Tight-Binding Molecular Dynamics Simulation of Bare Silicon and Silicon-Hydrogen Clusters
Mark T. SwihartThe University at Buffalo (SUNY)Z. M. KhakimovUzbekinstan Academy of SciencesN. T. SulaymanovUzbekistan Academy of SciencesF. T. UmarovaUzbekistan Academy of SciencesA. P. MukhtarovUzbekistan Academy of SciencesPolina TereshchukThe University at Buffalo (SUNY)
ABI
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.
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