The geometry, electronic and magnetic properties of VLi n (n = 2–13) clusters using the first-principles and PSO method

Abstract

ABSTRACT In this paper, the growth pattern, magnetic and electronic structure of VLi n (n = 2–13) clusters are studied using density functional theory in generalised gradient approximation. The growth pattern showed that the VLi n (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 VLi12 cluster is magnetic superatom. The spin magnetic moment of VLi12 cluster is 1 μ B and the molecular orbital arrangement is 1S21P61Dα 51Dβ 4. The chemical bonding patterns of the VLi12 cluster was obtained by using molecular orbital analysis and the adaptive natural density partitioning method.