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 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 1S²1P⁶1D_α⁵1D_β⁴. The chemical bonding patterns of the VLi₁₂ cluster was obtained by using molecular orbital analysis and the adaptive natural density partitioning method. [ABSTRACT FROM AUTHOR]