Theoretical study on structures and magnetic properties of NaxV (x=1-12) atomic clusters

Abstract

Superatoms, novel entities have been studied extensively in recent years, can be stabilized by mixing with transition metal atoms for forming atomic clusters. The aim of this contribution is to present some recent theoretical results on the application of quantum calculations for examining the structures and magnetic properties of the atomic clusters Na_xV (x=1-12) made from the mixing of Na_x superatoms with vanadium, a transition metal atom.  Optimized structures of Na_xV (x=1-12) are determined by using the TPSSTPSS/DGDZVP DFT calculations. Characteristics of optimized structures, as structural parameters, values of the magnetic moment on the atomic orbitals are determined. The obtained results point out that: (1) the Na₈V cluster is the most stable in Na_xV (x=1-12) atomic clusters and (2) the value of  themagnetic moment of Na₈V cluster is mainly influenced by the orbital magnetic momentof the atom V and this is an interesting difference from other remaining Na_xV(x≠8) clusters.