核壳 Co13@Mn20 团簇的巨大磁矩：第一性原理计算。

Giant magnetic moment of the core-shell Co13@Mn20 clusters: first-principles calculations.

机构信息

Institute for Computational Materials Science, School of Physics and Electronics, Henan University, Kaifeng, People's Republic of China.

出版信息

J Comput Chem. 2011 Aug;32(11):2474-8. doi: 10.1002/jcc.21831. Epub 2011 May 17.

DOI:10.1002/jcc.21831

PMID:21590780

Abstract

The core-shell clusters Co(13)@TM(20) with TM = Mn, Fe, Co, and Ni are investigated within first-principles simulations in the framework of density-functional theory. Huge magnetic moments have been found in the Co(13)@TM(20) clusters especially for the Co(13)@Mn(20) cluster with a giant magnetic moment of 113 μ(B). The large magnetic moments are mainly due to the special core-shell structure and the weak interaction between the TM and other atoms.

摘要

在密度泛函理论的框架内，通过第一性原理模拟研究了具有 TM = Mn、Fe、Co 和 Ni 的核壳团簇 Co(13)@TM(20)。在 Co(13)@TM(20)团簇中发现了巨大的磁矩，特别是对于 Co(13)@Mn(20)团簇，其具有 113 μ(B)的巨大磁矩。大磁矩主要归因于特殊的核壳结构和 TM 与其他原子之间的弱相互作用。