Probing the geometric, optical, and magnetic properties of 3d transition-metal endohedral Ge12M (M = Sc-Ni) clusters

被引：39
作者：
Tang, Chunmei [1 ]
Liu, Mingyi [1 ]
Zhu, Weihua [1 ]
Deng, Kaiming [2 ]
机构：
[1] Hohai Univ, Coll Sci, Nanjing 210098, Jiangsu, Peoples R China
[2] Nanjing Univ Sci & Technol, Dept Appl Phys, Nanjing 210094, Jiangsu, Peoples R China
来源：
COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2011年 / 969卷 / 1-3期
基金：
中国博士后科学基金;
关键词：
Ge-12; Ge12M; Transition metal; Density functional theory; AB-INITIO CALCULATIONS; EFFUSION MASS-SPECTROMETRY; GERMANIUM CLUSTERS; ATOMIZATION ENTHALPIES; ELECTRONIC-STRUCTURE; GROWTH-PATTERNS; DENSITY; FULLERENES; STABILITIES; POTENTIALS;
D O I：
10.1016/j.comptc.2011.05.012
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：
The geometric, optical, and magnetic properties of the 3d transition-metal endohedral Ge12M (M = Sc-Ni) clusters are studied using the relativistic all-electron density functional theory. The ground state geometry of the Ge12M cluster is probably pseudoicosahedron. The Eg shows that all Ge12M clusters are perhaps partial metallic. The optical gaps of Ge12M are blueshifted compared to that of Ge-12(2-) and can be tuned by doping different transition-metal atom. The magnetic moments of Ge12M vary from 1 to 5 mu(B), implying they have potential utility in new nanomaterials with tunable magnetic properties. (C) 2011 Elsevier B.V. All rights reserved.
引用
收藏
页码：56 / 60
页数：5
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