Analysis of the geometrical properties and electronic structure of arsenide doped boron clusters: Ab-initio approach

Abstract

Density functional theory (DFT) and coupled-cluster (CCSD(T)) theory have been applied to investigate the geometric, growth pattern, bonding, stability, dissociation, adsorption and electronic properties of arsenide doped boron clusters BnAs (n = 1–9). Vertical ionization potential (VIP), vertical electron affinity (VEA), HOMO-LUMO energy gap (Eg), binding energy (Eb), chemical hardness (η), and radial distribution functions (RDFs) of B-As and B-B interactions have also been investigated and discussed for the most stable isomers. The results show that the As-dopant atom prefers to locate in peripheral regions for the studied sizes. Arsenic atom can obviously enhance the stability of BnAs clusters.