原子与分子物理学报Issue(1)：67-77,11.DOI:10.3969/j.issn.1000-0364.2016.02.012
GenMn（n＝1－13）团簇的稳定结构、电子性质和磁性研究
The geometrical structure, electronic structure and magnetism of Ge n Mn clusters
摘要
Abstract
We report ab initio calculations of the structures , binding energy and total spin moments of Ge n Mn ( n=1-13 ) clusters using all electron density -functional method.Our results show that the small Ge n Mn ( n=1-7) clusters are formed by substituting one vertex site Ge -atom of the ground state Ge n+1 clusters with Mn at-om.For the larger clusters with n=8-13, the clusters are taking shape by encapsulating Mn into the empty Ge n cages.The Ge n Mn cluster grows in an icosahedral pattern but Ge n cluster tends to be a hollow cage or a prolate configuration.When n≤7, the total magnetic moments of Ge n Mn clusters have a constant value (3 μB ) expect the Ge3 Mn (5 μB ) cluster.When n=8-13, they are 1 μB expect Ge11 Mn (3 μB ) cluster.Furthermore, Mn atomic magnetic moment is mostly equal to the local magnetic moment of 3 d state.It is the charge transfers a-mong the 3d, 4s and 4p states of Mn atom that play an important role in the local magnetic moment of Mn and the total magnetic moments of Ge n Mn clusters.For Ge12 Mn cluster, the second-order difference of binding en-ergy indicates it has higher stability than its neighbors and the HOMO -LUMO gap indicates the chemical inert-ness of the Ge12 Mn cluster.关键词
密度泛函理论/Ge-Mn团簇/最低能量结构/磁性Key words
Density-functional theory/Ge-Mn cluster/The lowest-energy isomer/Magnetism分类
数理科学引用本文复制引用
冯翠菊,蔡莉莉..GenMn（n＝1－13）团簇的稳定结构、电子性质和磁性研究[J].原子与分子物理学报,2016,(1):67-77,11.基金项目
河北省教育厅科技基金（A2013024）；河北省自然科学基金（A2014205104）；中央高校基本科研业务费 （）
