Structural evolution and magnetic properties of ScLi n (n=2~13) clusters: A PSO and DFT investigation

The stable geometry, electronic structures and magnetic behavior of the ScLi n (n=2~13) clusters have been investigated using particle swarm optimization (PSO) and density functional theory (DFT). The results show that these clusters adopt the 3D structures except for ScLi2, and ScLi12 and ScLi13 present cage-like structures. In analyses of the average binding energies, second-order difference of energies and fragmentation energies, ScLi12 cluster was identified as magnetic superatom. The magnetic moment of these clusters owns an oscillating curve of different cluster size, and their magnetic moments were further investigated using molecular orbitals and jellium model. Among ScLi n (n=2~13) clusters, ScLi12 has largest spin magnetic moments (3μB), and molecular orbitals of ScLi12 can be described as 1S21P61Dα 5Dβ2. Additionally, Mulliken population and AdNDP bonding analysis are discussed and the results reveal that the Sc atom and Li n atoms give equal contribution to the total magnetic moment, and atomic charges transfer between Sc atoms and Li atoms.