The Geometry, Electronic And Magnetic Properties Of Vlin(N =2-13) Clusters Using The First-Principles And Pso Method

In this paper, the growth pattern, magnetic and electronic structure of VLin(n = 2-13) clusters are studied using density functional theory in generalised gradient approximation. The growth pattern showed that the VLin(n = 2-13) clusters favoured the three-dimensional configuration and appeared cage-like structures with increasing size. The average binding energy, second-order energy difference and dissociation energy are discussed, and the VLi(12)cluster is magnetic superatom. The spin magnetic moment of VLi(12)cluster is 1 mu(B)and the molecular orbital arrangement is 1S(2)1P(6)1D(alpha)(5)1D(beta)(4). The chemical bonding patterns of the VLi(12)cluster was obtained by using molecular orbital analysis and the adaptive natural density partitioning method.