The geometric, optical, and magnetic properties of the endohedral stannaspherenes M @ Sn12 (M = Ti, V, Cr, Mn, Fe, Co, Ni)

被引：32
作者：
Chen, Xuan
Deng, Kaiming [1 ]
Liu, Yuzhen
Tang, Chunmei
Yuan, Yongbo
Tan, Weishi
Wang, Xin
机构：
[1] Nanjing Univ Sci & Technol, Minist Educ, Key Lab Soft Chem & Funct Mat, Nanjing 210094, Peoples R China
来源：
JOURNAL OF CHEMICAL PHYSICS | 2008年 / 129卷 / 09期
基金：
中国国家自然科学基金;
关键词：
D O I：
10.1063/1.2969111
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 M @ Sn-12 clusters (M = Ti, V, Cr, Mn, Fe, Co, Ni) are studied using the relativistic density-functional method. The geometric optimization shows that the ground states of these clusters are probably very close to the I-h structure. Our calculations demonstrate that the optical gaps of the M @ Sn-12 can be tuned from infrared to green, and the magnetic moments of them vary from 2 mu(B) to 5 mu(B) by doping d transition metal atoms into Sn-12 cage, suggesting that M @ Sn-12 could be a new class of potential nanomaterials with tunable magnetic and optical properties. (C) 2008 American Institute of Physics.
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页数：5
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