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Stability, electronic and magnetic properties, and reactivity of icosahedral M Co12 clusters

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成果类型:
期刊论文
作者:
YANG, JL*;XIAO, CY;XIA, SD;WANG, KL
通讯作者:
YANG, JL
作者机构:
CHINESE CTR ADV SCI & TECHNOL,WORLD LAB,BEIJING 100080,PEOPLES R CHINA.
HUAZHONG NORMAL UNIV,DEPT PHYS,WUHAN 430070,PEOPLES R CHINA.
UNIV SCI & TECHNOL CHINA,DEPT PHYS,HEFEI 230026,PEOPLES R CHINA.
[YANG, JL] UNIV SCI & TECHNOL CHINA,CTR FUNDAMENTAL PHYS,HEFEI 230026,PEOPLES R CHINA.
通讯机构:
[YANG, JL] U
UNIV SCI & TECHNOL CHINA,CTR FUNDAMENTAL PHYS,HEFEI 230026,PEOPLES R CHINA.
语种:
英文
期刊:
PHYSICAL REVIEW B
ISSN:
2469-9950
年:
1993
卷:
48
期:
16
页码:
12155
机构署名:
本校为其他机构
院系归属:
物理科学与技术学院
摘要:
The stability, electronic and magnetic properties, and reactivity of icosahedral M Co12 clusters are studied using the discrete variational local-spin-density-functional method, where M=Ti, V, Cr, Mn, Fe, Co, and Ni. By means of the binding-energy calculation, we obtained the M-Co bond length of the clusters and compared their relative stability. We calculated the electronic structure of the clusters in their equilibrium configurations. The calculated results show that all the clusters have metallic character, and that the clusters with M being Ti, Mn, or Co have closed electronic shells while...

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