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

• 作者: Hai-Bin Cao Hai-Ming Duan Jing Liu Lu Li Qian Wang Qun Jing Xiu-Hua Cui Yi Jiang
• 来源期刊: 中国物理B（英文版）
• 关键词: density functional theory most stable geometry magnetic moment
• 年，卷（期）: 2020,（7）
• 页码范围: 495-503
• 页数: 9页
• 语种: 英文
• DOI: 10.1088/1674-1056/ab8d9e

摘要

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 1S21P61D5αD2β.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.