Structures, binding energies and magnetic moments of small iron clusters: A study based on all-electron DFT

被引：104
作者：
Ma, Qing-Min
Xie, Zun
Wang, Jing
Liu, Ying [1 ]
Li, You-Cheng
机构：
[1] Hebei Normal Univ, Dept Phys, Shijiazhuang 050016, Hebei, Peoples R China
[2] Natl Key Lab Mat Simulat & Design, Beijing 100080, Peoples R China
来源：
SOLID STATE COMMUNICATIONS | 2007年 / 142卷 / 1-2期
基金：
中国国家自然科学基金;
关键词：
iron clusters; first-principles calculations; density functional theory;
D O I：
10.1016/j.ssc.2006.12.023
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
The structures, binding energies, and magnetic moments of Fe-N (N = 2-13, 15, 19) clusters have been obtained by all-electron density functional theory. The Jahn-Teller effect plays an important role in determining the ground state of certain geometric structures. For Fe-3 and Fe-4, new ground states are found. The results indicate that the magnetic moment per atom shows only small variations with cluster size and remains in the vicinity of 3.0 mu(B)/atom over this size range. With increasing atom number the mean binding energy monotonically decreases and the second derivative of the binding energy indicates that N = 6 and N = 10 are magic numbers for neutral Fe-N clusters. (c) 2007 Elsevier Ltd. All rights reserved.
引用
收藏
页码：114 / 119
页数：6
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