Fe_nCo和Fe_nNi(n≤5)小团簇的密度泛函理论研究(英文)

黄春林; 段海明

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Fe_nCo和Fe_nNi(n≤5)小团簇的密度泛函理论研究(英文)

数理科学 | 更新时间：2026-01-21

- Fe_nCo和Fe_nNi(n≤5)小团簇的密度泛函理论研究(英文)
- Fe_nCo和Fe_nNi(n≤5)小团簇的密度泛函理论研究(英文)
- 新疆大学学报（自然科学版中英文） 2009年26卷第4期页码：431-438
- 作者机构：
  
  新疆大学物理科学与技术学院
- 作者简介：
- 基金信息：
  
  Supported by the National Natural Science Foundation of China(Grant No.10347010,10864005);the Scientific Research Starting Foundation for Returned Overseas Chinese Scholars,Ministry of Education,China
- DOI：
  中图分类号： O481
- 纸质出版：2009
- 稿件说明：
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[1]黄春林,段海明.Fe_nCo和Fe_nNi(n≤5)小团簇的密度泛函理论研究(英文)[J].新疆大学学报(自然科学版),2009,26(04):431-438.

黄春林, 段海明. Fe_nCo和Fe_nNi(n≤5)小团簇的密度泛函理论研究(英文)[J]. Journal of Xinjiang University (Natural Science Edition in Chinese and English), 2009, 26(4): 431-438.
[1]黄春林,段海明.Fe_nCo和Fe_nNi(n≤5)小团簇的密度泛函理论研究(英文)[J].新疆大学学报(自然科学版),2009,26(04):431-438. DOI：

黄春林, 段海明. Fe_nCo和Fe_nNi(n≤5)小团簇的密度泛函理论研究(英文)[J]. Journal of Xinjiang University (Natural Science Edition in Chinese and English), 2009, 26(4): 431-438. DOI：

摘要

用密度泛函理论研究了小团簇Fe_nCo和Fe_nNi(n≤5)的基态几何结构、电子特性和磁性.发现Fe_4Ni团簇具有幻数结构

而对于Fe_nCo团簇没有发现幻数结构.所有这些团簇呈铁磁性而且其自旋磁矩都大于对应块体的磁矩.一般认为团簇的磁矩受几何结构影响很大

然而这些小团簇的自旋磁矩对结构不敏感

我们认为出现这种奇特现象的主要原因是当结构变化时自旋向上和自旋向下的最高占据态对应能级高低序列保持不变.

Abstract

The equilibrium geometries

electronic and magnetic properties of small Fe_nCo and Fe_nNi (n≤5) clusters are studied using first-principles DFT-GGA calculations.The magic cluster is found at n=4 for Fe_nNi clusters

while no magic cluster is found for Fe_nCo.All these clusters are ferromagnetic with enhanced spin moments than those of the bulk.The spin moments of these clusters are found to be insensitive to the geometries

which is in contrast to the common understanding that magnetism usually depends on the cluster geometry.We attribute this anomoly to the unchanged sequence of HOMOs

which preserves the total population of either spin state.

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