Chin. Phys. B ›› 2013, Vol. 22 ›› Issue (12): 123102-123102.doi: 10.1088/1674-1056/22/12/123102

• ATOMIC AND MOLECULAR PHYSICS • 上一篇    下一篇

Structure and magnetic properties of Osn (n=11～22) clusters

张秀荣a, 张福星b, 陈晨b, 袁爱华c   

  1. a School of Mathematics and Physics, Jiangsu University of Science and Technology, Zhenjiang 212003, China;
    b School of Materials Science and Engineering, Jiangsu University of Science and Technology, Zhenjiang 212003, China;
    c School of Biology and Chemical Engineering, Jiangsu University of Science and Technology; Zhenjiang 212003, China
  • 收稿日期:2013-03-09 修回日期:2013-04-25 出版日期:2013-10-25 发布日期:2013-10-25
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No. 51072072).

Structure and magnetic properties of Osn (n=11～22) clusters

Zhang Xiu-Rong (张秀荣)a, Zhang Fu-Xing (张福星)b, Chen Chen (陈晨)b, Yuan Ai-Hua (袁爱华)c   

  1. a School of Mathematics and Physics, Jiangsu University of Science and Technology, Zhenjiang 212003, China;
    b School of Materials Science and Engineering, Jiangsu University of Science and Technology, Zhenjiang 212003, China;
    c School of Biology and Chemical Engineering, Jiangsu University of Science and Technology; Zhenjiang 212003, China
  • Received:2013-03-09 Revised:2013-04-25 Online:2013-10-25 Published:2013-10-25
  • Contact: Zhang Xiu-Rong E-mail:zh4403701@126.com
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No. 51072072).

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摘要： The structure and magnetic properties of Osn (n=11～22) clusters are systematically studied by using density functional theory (DFT). For each size, the average binding energy per atom, the second-order differences of total energies and the highest occupied molecular orbital (HOMO)–the lowest unoccupied molecular orbital (LUMO) gaps are calculated to analyze the stability of the cluster. The structures of Os14 and Os18 clusters are based on a close-packed hexagonal structure, and they have maximum stabilities, so n=14, 18 are the magic numbers. The 5d electrons play a dominant role in the chemical reaction of Osn clusters. The magnetic moments of Osn clusters are quenched around n=12, and when n=18～22 the value approximates to zero, due to the difference of electron transfer.

关键词: density functional theory, Osn clusters, structure, magnetic properties

Abstract: The structure and magnetic properties of Osn (n=11～22) clusters are systematically studied by using density functional theory (DFT). For each size, the average binding energy per atom, the second-order differences of total energies and the highest occupied molecular orbital (HOMO)–the lowest unoccupied molecular orbital (LUMO) gaps are calculated to analyze the stability of the cluster. The structures of Os14 and Os18 clusters are based on a close-packed hexagonal structure, and they have maximum stabilities, so n=14, 18 are the magic numbers. The 5d electrons play a dominant role in the chemical reaction of Osn clusters. The magnetic moments of Osn clusters are quenched around n=12, and when n=18～22 the value approximates to zero, due to the difference of electron transfer.

Key words: density functional theory, Osn clusters, structure, magnetic properties

中图分类号: 

  • 31.15.E-
36.40.Cg (Electronic and magnetic properties of clusters) 36.20.Hb (Configuration (bonds, dimensions)) 36.40.-c (Atomic and molecular clusters)