Ab initio study of structural, electronic and magnetic properties of iron clusters Fen (n=2-13)

被引：0
|
作者：
Samah, M. [1 ]
Moula, B. [1 ]
机构：
[1] Univ A Mira, Fac Sci Vie & Nat, Condensed Matter Phys & Nanostruct Grp, Bejaia, Algeria
来源：
REVISTA MEXICANA DE FISICA | 2011年 / 57卷 / 02期
关键词：
Iron clusters; pseudopotentials; density functional theory; density of states; DENSITY-FUNCTIONAL CALCULATIONS; MOLECULAR-DYNAMICS; BINDING; NICKEL; CONFIGURATIONS; DEPENDENCE; SIZE; SPIN;
D O I：
暂无
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
Structures, binding energies, and magnetic moments of Fe-n (n = 2-13) clusters have been obtained by pseudopotential density functional theory. A Troullier-Martin scheme was used to generate the iron's pseudopotential and we have successfully reproduced results (lattice constant and magnetic moment) for the bulk BCC iron. The results indicate that the magnetic moment per atom varies slowly around a mean value 3.0 mu(B)/atom. With increasing atom number the mean binding energy monotonically decreases.
引用
收藏
页码：166 / 171
页数：6
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