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
相关论文
共 48 条
[1]   Ionization potential of aluminum clusters [J].
Akola, J ;
Hakkinen, H ;
Manninen, M .
PHYSICAL REVIEW B, 1998, 58 (07) :3601-3604
[2]   Electronic and atomic structure, and magnetism of transition-metal clusters [J].
Alonso, JA .
CHEMICAL REVIEWS, 2000, 100 (02) :637-677
[3]   Tight-binding molecular-dynamics study of ferromagnetic clusters [J].
Andriotis, AN ;
Menon, M .
PHYSICAL REVIEW B, 1998, 57 (16) :10069-10081
[4]   Nonicosahedral growth and magnetic behavior of rhodium clusters [J].
Bae, YC ;
Osanai, H ;
Kumar, V ;
Kawazoe, Y .
PHYSICAL REVIEW B, 2004, 70 (19) :1-7
[5]   STRUCTURE AND SPIN IN SMALL IRON CLUSTERS [J].
BALLONE, P ;
JONES, RO .
CHEMICAL PHYSICS LETTERS, 1995, 233 (5-6) :632-638
[6]   MAGNETISM FROM THE ATOM TO THE BULK IN IRON, COBALT, AND NICKEL CLUSTERS [J].
BILLAS, IML ;
CHATELAIN, A ;
DEHEER, WA .
SCIENCE, 1994, 265 (5179) :1682-1684
[7]   MAGNETIC-MOMENTS OF IRON CLUSTERS WITH 25 TO 700 ATOMS AND THEIR DEPENDENCE ON TEMPERATURE [J].
BILLAS, IML ;
BECKER, JA ;
CHATELAIN, A ;
DEHEER, WA .
PHYSICAL REVIEW LETTERS, 1993, 71 (24) :4067-4070
[8]   DENSITY-FUNCTIONAL CALCULATIONS FOR SMALL IRON CLUSTERS - FEN, FEN+, AND FEN- FOR N-LESS-THAN-OR-EQUAL-TO-5 [J].
CASTRO, M ;
SALAHUB, DR .
PHYSICAL REVIEW B, 1994, 49 (17) :11842-11852
[9]   THEORY OF MAGNETIC AND STRUCTURAL ORDERING IN IRON CLUSTERS [J].
CHEN, JL ;
WANG, CS ;
JACKSON, KA ;
PEDERSON, MR .
PHYSICAL REVIEW B, 1991, 44 (12) :6558-6561
[10]   MAGNETIC-BEHAVIOR OF FREE-IRON AND IRON-OXIDE CLUSTERS [J].
COX, DM ;
TREVOR, DJ ;
WHETTEN, RL ;
ROHLFING, EA ;
KALDOR, A .
PHYSICAL REVIEW B, 1985, 32 (11) :7290-7298
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