The magnetism of M13-doped cagelike structure of gold clusters (M = Fe, Ti) : density functional calculations

被引：6

作者：

Chen Xuan ^{[1
]}

Peng Xia ^{[1
]}

Deng Kai-Ming ^{[1
]}

Xiao Chuan-Yun ^{[1
]}

Hu Feng-Lan ^{[1
]}

Tan Wei-Shi ^{[1
]}

机构：

[1] Nanjing Univ Sci & Technol, Dept Appl Phys, Nanjing 210094, Peoples R China

来源：

ACTA PHYSICA SINICA | 2009年 / 58卷 / 08期

基金：

中国国家自然科学基金;

关键词：

geometric structure; magnetism; density functional theory; TRANSITION; NANOPARTICLES; DEPENDENCE; SYMMETRY; NB; CO;

D O I：

10.7498/aps.58.5370

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The geometric and magnetic properties of M-13 and M-13-doped Au-20 (M = Fe, Ti) clusters have been studied using the generalized gradient approximation based on the density functional theory. The optimized geometries of the clusters are close to the I-h structure within 0.006-0.05 nm tolerance. The lowest-energy spin states of the Fe-13 and Fe-13-doped Au-20 clusters are 44 mu(B) and 38 mu(B), respectively, while there is week ferromagnetic interaction between the Fe and Au atoms for the Fe-13-doped Au-20 cluster. On the other hand, the lowest energy spin states of the Ti-13 and Ti-13-doped Au-20 clusters are 6 mu(B) and 4 mu(B), respectively. The magnetic ordering is in a week ferromagnetic arrangement between the 12 surface Ti atoms and Au atoms, while in a week antiferromagnetic arrangement between the 12 surface Ti atoms and the core Ti atom. Comparing with the bare Fe-13 and Ti-13 clusters, the magnetic moments of Fe-13 and Ti-13 in Fe-13-doped Au-20 and Ti-13-doped Au-20 clusters are reduced by 6.81 mu(B) and 2.88 mu(B), respectively.

引用

页码：5370 / 5375

页数：6