MCo<sub>12</sub>原子簇的电子结构和磁性性质研究

邝向军

MCo₁₂原子簇的电子结构和磁性性质研究

邝向军

西南科技大学理学院四川绵阳 621002

基金项目:

四川省教育厅青年科学基金资助项目(212-114879)

详细信息

作者简介:
邝向军(1969-),男,副教授,主要从事凝聚态理论方面的研究工作.

中图分类号: O481
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出版历程
- 收稿日期: 2004-12-29
- 刊出日期: 2005-06-14

Study on the Electronic and Magnetic Properties of MCo₁₂ Clusters

KUANG Xiang-jun

Southwest University of Science and Technology,School of Science Sichuan Mianyang 610002

摘要

摘要: 利用分离变分局域自旋密度泛函方法,对正二十面体MCo12原子簇的电子结构和磁性性质进行了研究,结果表明:原子簇的中心原子与表面原子之间具有键长收缩效应,其相互作用得到了加强;用Ti、V、Cr、Mn、Fe和Ni原子替代中心Co原子后,原子簇的稳定性得到了一定的提高;均呈现出金属特性和一定的磁性,价带宽度随着M原子原子序数的增加而逐渐变宽。该研究将为探索以过渡金属原子簇为基础合成新的特殊功能材料提供重要的理论依据。
- MCo12原子簇 /
- 几何结构 /
- 电子结构 /
- 磁性性质
Abstract: The stability, electronic and magnetic properties of icosahedral Mco12 clusters are studied by using the discrete variational local-spin-density-function method, Where M=Ti,V,Cr,Mn,Fe,Co and Ni..our calculated results show that all the clusters have bond-length contraction and metallic character, all the clusters are magnetism and the valence-band width(VBW) becomes wider with the increase of atomic number.Some clusters(M=Ti,Mn and Co) have closed electronic shell while the others have open electronic shell and are expected to distort further.the results also indicated that the cluster moment is reduced by the substitution of central Co atom with an M atom and that the average moment per atom of all clusters is larger than that of the bulk Co.Our results compare well with the available experimental results.
- MCo12 clusters /
- geometry structure /
- electronic property /
- magnetic property