Geometries, stabilities, and magnetic properties of MnGen (n=2-16) clusters: Density-functional theory investigations

被引:53
作者
Zhao, Wen-Jie
Wang, Yuan-Xu [1 ]
机构
[1] Henan Univ, Inst Computat Mat Sci, Kaifeng 475004, Peoples R China
来源
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2009年 / 901卷 / 1-3期
关键词
Clusters; Structure; Stability; Magnetic property; DOPED GERMANIUM CLUSTERS; SUPERSONIC MOLECULAR-BEAM; ELECTRONIC-PROPERTIES; METAL ATOM; SI; SILICON; GE;
D O I
10.1016/j.theochem.2008.12.039
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Mn-doped germanium Clusters have been systematically investigated by using the density-functional approach. it was found that doping of one Mn atom contributes to strengthening the stability of the germanium framework. Maximum peaks of the second-order energy differences were observed for Clusters of sizes n = 5, 9, 12, and 14, implying their relative higher stability than other-sized MnGen Clusters. The highest occupied molecular orbital and lowest unoccupied molecular orbital (HOMO-LUMO) gaps of the MnGen Clusters, with the exception of MnGe14, are generally lower than the corresponding pure germanium clusters. We also found that charge always transfers from manganese to germanium atoms in all sized MnGen clusters and the magnetic moment of the Mn atom does not quench when embedded in all sized Ge-n (n = 2-16) clusters. (C) 2008 Elsevier B.V. All rights reserved.
引用
收藏
页码:18 / 23
页数:6
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