Study on structures and electronic properties of NaxV (x=1-12) atomic clusters

Abstract

Superatoms, novel entities being studied extensively in recent years, can be stabilized by mixing with transition metal atoms. The aim of this paper is to present some recent theoretical results on the application of quantum calculations for examining the atomic clusters Na_xV (x=1-12) made from the mixing of Na_x superatoms with vanadium transition metal atom. Optimized structures of Na_xV, Na_xV⁺ and Na_xV^- are determined by using the TPSSTPSS / DZVP DFT calculations. Characteristics of optimized structures, as point group symmetry, chemical hardness (η), absolute electronegativity (χ), electrophilicity index (ω), fragmentation energy (E_f), secondary energy (∆²E), are calculated. The obtained results point out that among different structures of an atomic cluster, the more negative total energy the more stable structure and the Na₈V cluster is the most stable in Na_xV (x=1-12) clusters.