Structure and Polarizability of Small (GaAs)n Clusters (n= 2, 3, 4, 5, 6, and 8)

Abstract

We studied the structure and polarizability of small stoichiometric gallium arsenide clusters (GaAs)n (n= 2, 3, 4, 5, 6 and 8) with conventional ab-initio and density functional methods relying on correlation consistent large-core relativistic pseudo potential basis set. Our results show that computations based on those basis sets yield reasonable results compared to all electron basis sets and the polarizability/atom of small gallium arsenide clusters up to the octamer, is predicted to be larger than the Clausius-Mosotti bulk value.