中国物理B ›› 2017, Vol. 26 ›› Issue (8): 83103-083103.doi: 10.1088/1674-1056/26/8/083103

• ATOMIC AND MOLECULAR PHYSICS • 上一篇    下一篇

Geometries, stabilities, and electronic properties analysis in InnNi(0, ±1) clusters: Molecular modeling and DFT calculations

Shun-Ping Shi(史顺平), Chuan-Yu Zhang(张传瑜), Xiao-Feng Zhao(赵晓凤), Xia Li(李侠), Min Yan(闫珉), Gang Jiang(蒋刚)   

  1. 1 Department of Applied Physics, College of Geophysics, Chengdu University of Technology, Chengdu 610059, China;
    2 Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China
  • 收稿日期:2017-03-23 修回日期:2017-05-04 出版日期:2017-08-05 发布日期:2017-08-05
  • 通讯作者: Chuan-Yu Zhang E-mail:zhangchuanyu10@cdut.cn
  • 基金资助:

    Project supported by the Cultivating Program of Excellent Innovation Team of Chengdu University of Technology (Grant No. KYTD201704), the Cultivating Program of Middle-aged Backbone Teachers of Chengdu University of Technology (Grant No. 10912-KYGG201512), the National Natural Science Foundation of China (Grant No. 11404042), the Science Fund from the Science & Technology Department of Sichuan Province, China (Grant No. 2016RZ0069), and the Research Foundation of Chengdu University of Technology, China (Grant No. 2017YG04).

Geometries, stabilities, and electronic properties analysis in InnNi(0, ±1) clusters: Molecular modeling and DFT calculations

Shun-Ping Shi(史顺平)1, Chuan-Yu Zhang(张传瑜)1, Xiao-Feng Zhao(赵晓凤)1, Xia Li(李侠)1, Min Yan(闫珉)1, Gang Jiang(蒋刚)2   

  1. 1 Department of Applied Physics, College of Geophysics, Chengdu University of Technology, Chengdu 610059, China;
    2 Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China
  • Received:2017-03-23 Revised:2017-05-04 Online:2017-08-05 Published:2017-08-05
  • Contact: Chuan-Yu Zhang E-mail:zhangchuanyu10@cdut.cn
  • About author:0.1088/1674-1056/26/8/
  • Supported by:

    Project supported by the Cultivating Program of Excellent Innovation Team of Chengdu University of Technology (Grant No. KYTD201704), the Cultivating Program of Middle-aged Backbone Teachers of Chengdu University of Technology (Grant No. 10912-KYGG201512), the National Natural Science Foundation of China (Grant No. 11404042), the Science Fund from the Science & Technology Department of Sichuan Province, China (Grant No. 2016RZ0069), and the Research Foundation of Chengdu University of Technology, China (Grant No. 2017YG04).

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摘要：

Density functional theory (DFT) with the B3LYP method and the SDD basis set is selected to investigate InnNi, InnNi-, and InnNi+ (n=1-14) clusters. For neutral and charged systems, several isomers and different multiplicities are studied with the aim to confirm the most stable structures. The structural evolution of neutral, cationic, and anionic InnNi clusters, which favors the three-dimensional structures for n=3-14. The main configurations of the InnNi isomers are not affected by adding or removing an electron, the order of their stabilities is also nearly not affected. The obtained binding energy exhibits that the Ni-doped In13 cluster is the most stable species of all different sized clusters. The calculated fragmentation energy and the second-order energy difference as a function of the cluster size exhibit a pronounced even-odd alternation phenomenon. The electronic properties including energy gap (Eg), adiabatic electron affinity (AEA), vertical electron detachment energy (VDE), adiabatic ionization potential energy (AIP), and vertical ionization potential energy (VIP) are studied. The total magnetic moments show that the different magnetic moments depend on the number of the In atoms for charged InnNi. Additionally, the natural population analysis of InnNi(0, ±1) clusters is also discussed.

关键词: InnNi(0, ±, 1) clusters, stability, electronic property, density functional theory

Abstract:

Density functional theory (DFT) with the B3LYP method and the SDD basis set is selected to investigate InnNi, InnNi-, and InnNi+ (n=1-14) clusters. For neutral and charged systems, several isomers and different multiplicities are studied with the aim to confirm the most stable structures. The structural evolution of neutral, cationic, and anionic InnNi clusters, which favors the three-dimensional structures for n=3-14. The main configurations of the InnNi isomers are not affected by adding or removing an electron, the order of their stabilities is also nearly not affected. The obtained binding energy exhibits that the Ni-doped In13 cluster is the most stable species of all different sized clusters. The calculated fragmentation energy and the second-order energy difference as a function of the cluster size exhibit a pronounced even-odd alternation phenomenon. The electronic properties including energy gap (Eg), adiabatic electron affinity (AEA), vertical electron detachment energy (VDE), adiabatic ionization potential energy (AIP), and vertical ionization potential energy (VIP) are studied. The total magnetic moments show that the different magnetic moments depend on the number of the In atoms for charged InnNi. Additionally, the natural population analysis of InnNi(0, ±1) clusters is also discussed.

Key words: InnNi(0, ±, 1) clusters, stability, electronic property, density functional theory

中图分类号: 

  • 31.15.E-
36.40.Mr (Spectroscopy and geometrical structure of clusters) 36.40.Cg (Electronic and magnetic properties of clusters)