中国物理B ›› 2020, Vol. 29 ›› Issue (12): 125101-.doi: 10.1088/1674-1056/abb669

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  • 收稿日期:2020-08-03 修回日期:2020-08-25 接受日期:2020-09-09 出版日期:2020-12-01 发布日期:2020-12-02

Electronic shell study of prolate Lin(n =15-17) clusters: Magnetic superatomic molecules

Lijuan Yan(闫丽娟)†, Jianmei Shao(邵健梅), and Yongqiang Li(李永强)‡   

  1. College of Electronics & Information Engineering, Guangdong Ocean University, Zhanjiang 524088, China
  • Received:2020-08-03 Revised:2020-08-25 Accepted:2020-09-09 Online:2020-12-01 Published:2020-12-02
  • Contact: Corresponding author. E-mail: ylj_gdou@126.com Corresponding author. E-mail: lyq196399@163.com
  • Supported by:
    Project supported by the PhD Starting Fund of Guangdong Ocean University (Grant No. 120702/R17077) and the National Natural Science Foundation of China (Grant No. 11704080).

Abstract: The non-spherical lowest-lying Lin (n=15-17) isomers were found with high symmetric compact structures, of which the stability was not rationalized in a previous report (J. Chem. Phys. 119 9444 (2003)). Based on the newly proposed super-valence bond model, the three prolate lithium clusters can be viewed as magnetic superatomic molecules, which are composed by sharing valence electron pairs and nuclei between two superatom units, namely, Li10 or Li11, and thus their stability can be given a good understanding. Molecular orbital and chemical bonding analysis clearly reveal that the Lin (n=15-17) clusters with prolate shapes are magnetic superatomic molecules. Our work may aid in the developments of the cluster-assembled materials or superatom-bonds.

Key words: jellium model, geometry and electronic shells, magnetic properties, stability, electron delocalization

中图分类号:  (Magnetic properties)

  • 51.60.+a
31.15.ae (Electronic structure and bonding characteristics) 31.15.A- (Ab initio calculations) 31.15.xw (Valence bond calculations)