The geometrical structure, electronic structure and magnetism of bimetallic AunM2 (n=1, 2; M=Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd) clusters
The geometrical structure, electronic structure and magnetism of bimetallic AunM2 (n=1, 2; M=Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd) clusters
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DOI：
10.1007/s11433-009-0129-7
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发表时间：
2009-06
期刊：
影响因子：
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通讯作者：
J. Gu;Shanying Wang;B. Gou
中科院分区：
文献类型：
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作者：
J. Gu;Shanying Wang;B. Gou
用基于密度泛函理论的第一性原理方法系统地研究了双金属原子团簇AuM2和Au2M2的几何结构、稳定性、磁性和电子结构，其中M是4d过渡金属元素。计算结果表明，存在大量结构非常相似的低能异构体。AuM2和Au2M2团簇表现出戏剧性的磁性。4d元素的磁矩相对于体积值要么增强，要么减弱，这在很大程度上取决于轨道交换分裂。
The geometrical structure, stability, magnetism, and electronic structure of bimetallic clusters AuM2and Au2M2, where M are 4d transition metal elements, are investigated systematically by using the first-principles method based on density functional theory. The calculation results show that there is a large amount of low-energy isomers with the very similar structure. AuM2and Au2M2clusters display dramatic magnetism. The magnetic moment of the 4d element is either enhanced or weakened with respect to the bulk value, which is largely dependent on the orbital exchange-splitting.