Structural, Electronic and Magnetic Properties of Co_nO（n = 2～10） Clusters: A Density Functional Study

被引：1

作者：

白熙 ^{[1
,2
]}

梁瑞瑞 ^{[1
]}

吕瑾 ^{[1
]}

武海顺

机构：

[1] School of Chemistry and Material Science, Shanxi Normal University

[2] Pharmaceutical Department, Changzhi Medical College

来源：

结构化学 | 2018年 / 37卷 / 02期

关键词：

density functional theory; cobalt-based clusters; geometries; electronic structures; magnetic properties;

D O I：

暂无

中图分类号：

O641.1 [化学键理论];

学科分类号：

070304 ; 081704 ;

摘要：

The structural, electronic, and magnetic properties of Co_nO（n = 2～10） clusters have been systematically investigated within the framework of the generalized gradient approximation density functional theory. The results indicate that the O atom occupies the surface-capped position on Co_nO（n = 2～10） clusters. The stabilities of the host clusters are improved by adding one O atom. Maximum peaks of the second-order difference energy of the ground-state Co_nO clusters are found at n = 3, 6 and 8, indicating higher stability than their neighboring clusters. Compared with corresponding pure Con clusters, the O-doped cobalt clusters have larger gaps between the HOMO and LUMO energy levels, indicating their higher chemical stabilities. In addition, the doping of O atom exhibits different influence on the magnetism of the clusters. This is also further investigated by the local magnetic moment, deformation charge density and partial local density of states analysis.

引用

页码：175 / 185

页数：11

共 12 条

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