GEOMETRY STRUCTURE OF Si12 CLUSTERS DOPED BY ONE As ATOM

Abstract

In this article, optimization of one-As-atom-doped Si12 clusters structure was
performed to determine the lowest energy isomers. Computational method carried out in this article was the density functional theory (DFT) method with the hybrid B3LYP functional, which is very suitable for the Si cluster. Additionally, the relative strength of these isomers and the pure Si clusters were assessed by calculating their binding energy. The result showed the binding energy of Si12As was 4.18763 eV, whereas the binding energy of pure Si was 4.176797 eV. That means the one-As-atom-doped Si clusters are stronger than the pure Si clusters.

Keywords: Silicon cluster, DFT method, geometry structure, arsenic doped silicon cluster, binding energy.