Charge States of Bare Silicon Clusters up to Si8 by Non-Conventional Tight-Binding Method

Abstract

A recently developed non-conventional tight-binding method was applied in combination with molecular dynamics to compute the geometric structures and cohesion energies of small stable pure Si clusters containing from 3 to 8 atoms, in neutral, positive and negative charge states. The influence of the charge state on the cluster configuration and cohesion energy is considered. The Anderson U(-) effect is observed in Si3-Si5 clusters. Doubly positively charged states are found to be the most energetically stable form for all clusters considered. The results computed with this semi-empirical approach are compared to predictions from state-of-the-art ab initio methods

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