First-principles study of the stability and Jahn-Teller distortion of nickel clusters

被引：87
|
作者：
Xie, Z
Ma, QM
Liu, Y [1 ]
Li, YC
机构：
[1] Hebei Normal Univ, Dept Phys, Shijiazhuang 050016, Hebei, Peoples R China
[2] Hebei Univ Technol, Sch Mat Sci & Engn, Tianjin 300130, Peoples R China
[3] Natl Key Lab Mat Simulat & Design, Beijing 100080, Peoples R China
来源：
PHYSICS LETTERS A | 2005年 / 342卷 / 5-6期
关键词：
first-principles calculations; density functional for molecules; Jahn-Teller distortion;
D O I：
10.1016/j.physleta.2005.05.067
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
The density functional method for molecules has been employed to study the structural and magnetic properties of Ni-N (N = 2-13) clusters. The calculated results show that the Jahn-Teller effect plays an important role in determining the ground state of certain geometric structures. Ground states have been assigned for these clusters. For Ni-5 and Ni-7, new ground states have been found. The second derivative of the binding energy with cluster size shows that besides N = 13, N = 10 is also a magic number. Most importantly, it is found that from N = 6 to 13, the spin moment is 8 mu(B) in all cases, which verifies the quantum confinement of 4s electrons in small nickel clusters. (c) 2005 Elsevier B.V. All rights reserved.
引用
收藏
页码：459 / 467
页数：9
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