中国物理B ›› 2010, Vol. 19 ›› Issue (4): 43102-043102.doi: 10.1088/1674-1056/19/4/043102

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Stability of small Ni－Ti bimetallic clusters studied by density functional theory

陈振岗, 谢尊, 李有成, 马庆敏, 刘英   

  1. aDepartment of Physics and Hebei Advanced Thin Films Laboratory, Hebei Normal University, Shijiazhuang 050016, China;b Department of Basic Courses, Hebei Botou Vocational College, Botou 062150, Hebei Proveince, China
  • 收稿日期:2009-07-03 修回日期:2009-10-20 出版日期:2010-04-15 发布日期:2010-04-15
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No.~10874039), and the Natural Science Foundation of Hebei Province of China (Grant Nos.~A2009000246 and 2009000243).

Stability of small Ni－Ti bimetallic clusters studied by density functional theory

Chen Zhen-Gang(陈振岗)a)b), Xie Zun(谢尊) a)†, Li You-Cheng(李有成)a), Ma Qing-Min(马庆敏)a), and Liu Ying(刘英) a)   

  1. Department of Physics and Hebei Advanced Thin Films Laboratory, Hebei Normal University, Shijiazhuang 050016, China;Department of Basic Courses, Hebei Botou Vocational College, Botou 062150, Hebei Proveince, China
  • Received:2009-07-03 Revised:2009-10-20 Online:2010-04-15 Published:2010-04-15
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No.~10874039), and the Natural Science Foundation of Hebei Province of China (Grant Nos.~A2009000246 and 2009000243).

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摘要： The low-energy structures and the electronic and the magnetic properties of small Ni$_{n}$Ti$_{n}$ ($n=1$--$6$) and Ni$_{m}$Ti$_{n}$ ($1 \le n \le 4$, $1 \le m \le 4$, $n \ne m$) clusters are investigated by performing all-electron calculations based on density functional theory. Ground states and several isomers near the ground states are determined for these clusters. The results indicate that the growth of small Ni$_{m}$Ti$_{n}$ clusters prefers to form rich Ti--Ni and Ti--Ti bonds. When the percentage of titanium atoms is significantly greater than that of nickel atoms, the nickel atoms are most frequently found above the surface; in contrast, the titanium atoms prefer the bridging sites. A M\"{u}lliken spin population analysis indicates that the total spin of titanium-nickel clusters is not always zero.

Abstract: The low-energy structures and the electronic and the magnetic properties of small Ni$_{n}$Ti$_{n}$ ($n=1$--$6$) and Ni$_{m}$Ti$_{n}$ ($1 \le n \le 4$, $1 \le m \le 4$, $n \ne m$) clusters are investigated by performing all-electron calculations based on density functional theory. Ground states and several isomers near the ground states are determined for these clusters. The results indicate that the growth of small Ni$_{m}$Ti$_{n}$ clusters prefers to form rich Ti--Ni and Ti--Ti bonds. When the percentage of titanium atoms is significantly greater than that of nickel atoms, the nickel atoms are most frequently found above the surface; in contrast, the titanium atoms prefer the bridging sites. A M\"{u}lliken spin population analysis indicates that the total spin of titanium-nickel clusters is not always zero.

Key words: Ni$_{m}$Ti$_{n}$ clusters, lowest-energy structure, electronic and magnetic properties

中图分类号:  (Density functional theory, local density approximation, gradient and other corrections)

  • 71.15.Mb
61.46.Bc (Structure of clusters (e.g., metcars; not fragments of crystals; free or loosely aggregated or loosely attached to a substrate)) 73.22.-f (Electronic structure of nanoscale materials and related systems) 75.30.Cr (Saturation moments and magnetic susceptibilities)