Probing structural and electronic properties of divalent metal Mgn+1 and SrMgn (n = 2–12) clusters and their anions

doi:10.1088/1674-1056/ac04aa

中国物理B ›› 2022, Vol. 31 ›› Issue (1): 16106-016106.doi: 10.1088/1674-1056/ac04aa

Probing structural and electronic properties of divalent metal Mg_n+1 and SrMg_n (n = 2–12) clusters and their anions

Song-Guo Xi(奚松国)¹, Qing-Yang Li(李青阳)¹, Yan-Fei Hu(胡燕飞)², Yu-Quan Yuan(袁玉全)^1,†, Ya-Ru Zhao(赵亚儒)³, Jun-Jie Yuan(袁俊杰)¹, Meng-Chun Li(李孟春)¹, and Yu-Jie Yang(杨雨杰)¹

1 School of Physics and Electronic Engineering, Sichuan University of Science&Engineering, Zigong 643000, China;
2 Department of Applied Physics, Chengdu University of Technology, Chengdu 610059, China;
3 College of Physics&Optoelectronics Technology, Baoji University of Arts and Sciences, Baoji 721016, China

收稿日期:2021-03-07 修回日期:2021-05-19 接受日期:2021-05-25 出版日期:2021-12-03 发布日期:2021-12-30
通讯作者: Yu-Quan Yuan E-mail:yuquan_yuan@suse.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 11404008), the Artificial Intelligence Key Laboratory of Sichuan Province, China (Grant No. 2018RYJ07), the Innovation Fund of Postgraduate Sichuan University of Science & Engineering, China (Grant Nos. y202007 and y2021008), the Innovation and Entrepreneurship Training Program of Sichuan Province, China (Grant Nos. S202010622080 and S202010622082), and the Innovation and Entrepreneurship Training Program of Sichuan University of Science & Engineering, China (Grant No. cx2019005).

Probing structural and electronic properties of divalent metal Mg_n+1 and SrMg_n (n = 2–12) clusters and their anions

1 School of Physics and Electronic Engineering, Sichuan University of Science&Engineering, Zigong 643000, China;
2 Department of Applied Physics, Chengdu University of Technology, Chengdu 610059, China;
3 College of Physics&Optoelectronics Technology, Baoji University of Arts and Sciences, Baoji 721016, China

Received:2021-03-07 Revised:2021-05-19 Accepted:2021-05-25 Online:2021-12-03 Published:2021-12-30
Contact: Yu-Quan Yuan E-mail:yuquan_yuan@suse.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 11404008), the Artificial Intelligence Key Laboratory of Sichuan Province, China (Grant No. 2018RYJ07), the Innovation Fund of Postgraduate Sichuan University of Science & Engineering, China (Grant Nos. y202007 and y2021008), the Innovation and Entrepreneurship Training Program of Sichuan Province, China (Grant Nos. S202010622080 and S202010622082), and the Innovation and Entrepreneurship Training Program of Sichuan University of Science & Engineering, China (Grant No. cx2019005).

摘要/Abstract

摘要： Divalent metal clusters have received great attention due to the interesting size-induced nonmetal-to-metal transition and fascinating properties dependent on cluster size, shape, and doping. In this work, the combination of the CALYPSO code and density functional theory (DFT) optimization is employed to explore the structural properties of neutral and anionic Mg_n+1 and SrMg_n (n=2-12) clusters. The results exhibit that as the atomic number of Mg increases, Sr atoms are more likely to replace Mg atoms located in the skeleton convex cap. By analyzing the binding energy, second-order energy difference and the charge transfer, it can be found the SrMg₉ cluster with tower framework presents outstanding stability in a studied size range. Further, bonding characteristic analysis reveals that the stability of SrMg₉ can be improved due to the strong s-p interaction among the atomic orbitals of Sr and Mg atoms.

关键词: SrMg_n (n=2-12) clusters, CALYPSO code, density functional theory (DFT) optimization

Abstract: Divalent metal clusters have received great attention due to the interesting size-induced nonmetal-to-metal transition and fascinating properties dependent on cluster size, shape, and doping. In this work, the combination of the CALYPSO code and density functional theory (DFT) optimization is employed to explore the structural properties of neutral and anionic Mg_n+1 and SrMg_n (n=2-12) clusters. The results exhibit that as the atomic number of Mg increases, Sr atoms are more likely to replace Mg atoms located in the skeleton convex cap. By analyzing the binding energy, second-order energy difference and the charge transfer, it can be found the SrMg₉ cluster with tower framework presents outstanding stability in a studied size range. Further, bonding characteristic analysis reveals that the stability of SrMg₉ can be improved due to the strong s-p interaction among the atomic orbitals of Sr and Mg atoms.

Key words: SrMg_n (n=2-12) clusters, CALYPSO code, density functional theory (DFT) optimization

中图分类号: (Structure of clusters (e.g., metcars; not fragments of crystals; free or loosely aggregated or loosely attached to a substrate))

61.46.Bc

Song-Guo Xi(奚松国), Qing-Yang Li(李青阳), Yan-Fei Hu(胡燕飞), Yu-Quan Yuan(袁玉全), Ya-Ru Zhao(赵亚儒), Jun-Jie Yuan(袁俊杰), Meng-Chun Li(李孟春), and Yu-Jie Yang(杨雨杰). Probing structural and electronic properties of divalent metal Mg_n+1 and SrMg_n (n = 2–12) clusters and their anions[J]. 中国物理B, 2022, 31(1): 16106-016106.

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Probing structural and electronic properties of divalent metal Mg_n+1 and SrMg_n (n = 2–12) clusters and their anions

Probing structural and electronic properties of divalent metal Mg_n+1 and SrMg_n (n = 2–12) clusters and their anions

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