中国物理B ›› 2012, Vol. 21 ›› Issue (9): 93601-093601.doi: 10.1088/1674-1056/21/9/093601

• ATOMIC AND MOLECULAR PHYSICS • 上一篇    下一篇

Chiral structures and tunable magnetic moments in 3d transition metal doped Pt6 clusters

张秀荣a, 杨星b, 丁迅雷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 Beijing National Laboratory for Molecular Sciences (BNLMS), State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China
  • 收稿日期:2012-02-02 修回日期:2012-03-31 出版日期:2012-08-01 发布日期:2012-08-01
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No. 51072072) and the Jiangsu Provincial Natural Science Foundation, China (Grant No. BK2010343).

Chiral structures and tunable magnetic moments in 3d transition metal doped Pt6 clusters

Zhang Xiu-Rong (张秀荣)a, Yang Xing (杨星)b, Ding Xun-Lei (丁迅雷)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 Beijing National Laboratory for Molecular Sciences (BNLMS), State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China
  • Received:2012-02-02 Revised:2012-03-31 Online:2012-08-01 Published:2012-08-01
  • Contact: Zhang Xiu-Rong E-mail:zh4403701@126.com
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No. 51072072) and the Jiangsu Provincial Natural Science Foundation, China (Grant No. BK2010343).

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摘要： The structural, electronic, and magnetic properties of transition metal doped platinum clusters MPt6 (M=Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) are systematically studied by using the relativistic all-electron density functional theory with the generalized gradient approximation. Most of the doped clusters show larger binding energies than the pure Pt7 cluster, which indicates that the doping of the transition metal atom can stabilize the pure platinum cluster. The results of highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) gaps suggest that the doped clusters can have higher chemical activities than the pure Pt7 cluster. The magnetism calculations demonstrate that the variation range of the magnetic moments of the MPt6 clusters is from 0 μB to 7 μB, revealing that the MPt6 clusters have the potential utility in designing new spintronic nanomaterials with tunable magnetic properties.

关键词: alloy clusters, chiral structure, stability, magnetic property

Abstract: The structural, electronic, and magnetic properties of transition metal doped platinum clusters MPt6 (M=Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) are systematically studied by using the relativistic all-electron density functional theory with the generalized gradient approximation. Most of the doped clusters show larger binding energies than the pure Pt7 cluster, which indicates that the doping of the transition metal atom can stabilize the pure platinum cluster. The results of highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) gaps suggest that the doped clusters can have higher chemical activities than the pure Pt7 cluster. The magnetism calculations demonstrate that the variation range of the magnetic moments of the MPt6 clusters is from 0 μB to 7 μB, revealing that the MPt6 clusters have the potential utility in designing new spintronic nanomaterials with tunable magnetic properties.

Key words: alloy clusters, chiral structure, stability, magnetic property

中图分类号:  (Electronic and magnetic properties of clusters)

  • 36.40.Cg
61.46.-w (Structure of nanoscale materials) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)