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

doi:10.1088/1674-1056/ab8d9e

中国物理B ›› 2020, Vol. 29 ›› Issue (7): 77101-077101.doi: 10.1088/1674-1056/ab8d9e

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

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

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)

1 School of Physical Science and Technology, Xinjiang University, Urumqi 830046, China;
2 Department of Physics, College of Sciences, Shihezi University, Shihezi 832000, China

收稿日期:2020-01-12 修回日期:2020-04-14 出版日期:2020-07-05 发布日期:2020-07-05
通讯作者: Xiu-Hua Cui, Qian Wang E-mail:xjcxh0991@xju.edu.cn;wq@xju.edu.cn
基金资助:
Project supported by the Natural Science Foundation of Xinjiang Uygur Autonomous Region, China (Grant Nos. 2018D01C079 and 2018D01C072).

Structural evolution and magnetic properties of ScLi_n (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

Received:2020-01-12 Revised:2020-04-14 Online:2020-07-05 Published:2020-07-05
Contact: Xiu-Hua Cui, Qian Wang E-mail:xjcxh0991@xju.edu.cn;wq@xju.edu.cn
Supported by:
Project supported by the Natural Science Foundation of Xinjiang Uygur Autonomous Region, China (Grant Nos. 2018D01C079 and 2018D01C072).

摘要/Abstract

摘要： The stable geometries, electronic structures, and magnetic behaviors of the ScLi_n (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 ScLi_n (n=2-13) clusters, ScLi₁₂ has the largest spin magnetic moment (3 μ_B), and molecular orbitals of ScLi₁₂ can be described as 1S²1P⁶1D_α⁵D_β². Additionally, Mulliken population and AdNDP bonding analysis are discussed and the results reveal that the Sc atom and Li_n atoms make equal contribution to the total magnetic moment, and atomic charges transfer between Sc atoms and Li atoms.

关键词: density functional theory, most stable geometry, magnetic moment

Abstract: The stable geometries, electronic structures, and magnetic behaviors of the ScLi_n (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 ScLi_n (n=2-13) clusters, ScLi₁₂ has the largest spin magnetic moment (3 μ_B), and molecular orbitals of ScLi₁₂ can be described as 1S²1P⁶1D_α⁵D_β². Additionally, Mulliken population and AdNDP bonding analysis are discussed and the results reveal that the Sc atom and Li_n atoms make equal contribution to the total magnetic moment, and atomic charges transfer between Sc atoms and Li atoms.

Key words: density functional theory, most stable geometry, magnetic moment

中图分类号: (Density functional theory, local density approximation, gradient and other corrections)

71.15.Mb

13.40.Em (Electric and magnetic moments) 36.40.Cg (Electronic and magnetic properties of clusters) 36.40.Qv (Stability and fragmentation of clusters)

栗潞, 崔秀花, 曹海宾, 姜轶, 段海明, 井群, 刘静, 王倩. Structural evolution and magnetic properties of ScLi_n (n=2-13) clusters: A PSO and DFT investigation[J]. 中国物理B, 2020, 29(7): 77101-077101.

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 ScLi_n (n=2-13) clusters: A PSO and DFT investigation[J]. Chin. Phys. B, 2020, 29(7): 77101-077101.

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

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

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