Structural evolution and magnetic properties of ScLin (n = 2–13) clusters: A PSO and DFT investigation**Project supported by the Natural Science Foundation of Xinjiang Uygur Autonomous Region, China (Grant Nos. 2018D01C079 and 2018D01C072).

Abstract

The stable geometries, electronic structures, and magnetic behaviors of the ScLin (n = 2–13) clusters are investigated by using particle swarm optimization (PSO) and density functional theory (DFT). The results show that these clusters have three-dimensional (3D) structures except ScLi2, and ScLi12, and ScLi13 that possess the cage-like structures. In analyses of the average binding energy, second-order difference of energy, and fragmentation energy, ScLi12 cluster is identified as magnetic superatom. The magnetic moment for each of these clusters owns an oscillating curve of different cluster sizes, and their magnetic moments are further investigated using molecular orbitals and jellium model. Of ScLin (n = 2–13) clusters, ScLi12 has the largest spin magnetic moment (3 μB), and molecular orbitals of ScLi12 can be described as . Additionally, Mulliken population and AdNDP bonding analysis are discussed and the results reveal that the Sc atom and Lin atoms make equal contribution to the total magnetic moment, and atomic charges transfer between Sc atoms and Li atoms.