Structure and magnetic properties of Co12X (X = Ni, Ag, Pt, Au) clusters

被引：4
|
作者：
Lu, Q. L. [1 ]
Jiang, J. C. [2 ]
Wan, J. G. [3 ,4 ]
Wang, G. H. [3 ,4 ]
机构：
[1] Anhui Univ, Sch Phys & Mat Sci, Hefei 230039, Anhui, Peoples R China
[2] E China Univ Sci & Technol, Chem & Pharmaceut Inst, Shanghai 200237, Peoples R China
[3] Nanjing Univ, Dept Phys, Nanjing 210093, Peoples R China
[4] Nanjing Univ, Natl Lab Solid State Microstruct, Nanjing 210093, Peoples R China
来源：
INTERNATIONAL JOURNAL OF MODERN PHYSICS B | 2007年 / 21卷 / 30期
关键词：
bimetallic clusters; structures and magnetic properties; density functional theory; redistribution of the electrons;
D O I：
10.1142/S0217979207038241
中图分类号：
O59 [应用物理学];
学科分类号：
摘要：
The ground state structures Of CO12X (X = Ni, Ag, Pt, Au) clusters are obtained by a genetic algorithm with a Gupta-like many-body potential, and further optimized using the density functional theory with generalized gradient approximation. The structures Of CO12X have a slightly distorted icosahedral pattern. The X atom is on the surface for the most stable configuration. Their total magnetic moments are O mu(B), 3 mu(B), 21 mu(B), and 22 mu(B), respectively. The reasons for the reduction of magnetism of CO12X are discussed in detail.
引用
收藏
页码：5091 / 5098
页数：8
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