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Chin. Phys. B, 2020, Vol. 29(7): 077101    DOI: 10.1088/1674-1056/ab8d9e

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

Lu Li(栗潞)1, Xiu-Hua Cui(崔秀花)1, Hai-Bin Cao(曹海宾)2, Yi Jiang(姜轶)1, Hai-Ming Duan(段海明)1, Qun Jing(井群)1, Jing Liu(刘静)1, Qian Wang(王倩)1
1 School of Physical Science and Technology, Xinjiang University, Urumqi 830046, China;
2 Department of Physics, College of Sciences, Shihezi University, Shihezi 832000, China
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 1S21P61Dα5Dβ2. 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.
Keywords:  density functional theory      most stable geometry      magnetic moment  
Received:  12 January 2020      Revised:  14 April 2020      Published:  05 July 2020
PACS:  71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)  
  13.40.Em (Electric and magnetic moments)  
  36.40.Cg (Electronic and magnetic properties of clusters)  
  36.40.Qv (Stability and fragmentation of clusters)  
Fund: Project supported by the Natural Science Foundation of Xinjiang Uygur Autonomous Region, China (Grant Nos. 2018D01C079 and 2018D01C072).
Corresponding Authors:  Xiu-Hua Cui, Qian Wang     E-mail:;

Cite this article: 

Lu Li(栗潞), Xiu-Hua Cui(崔秀花), Hai-Bin Cao(曹海宾), Yi Jiang(姜轶), Hai-Ming Duan(段海明), Qun Jing(井群), Jing Liu(刘静), Qian Wang(王倩) Structural evolution and magnetic properties of ScLin (n=2-13) clusters: A PSO and DFT investigation 2020 Chin. Phys. B 29 077101

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