The geometrical structure, electronic structure and magnetism of bimetallic Au_nM_2 (n=1, 2; M=Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd) clusters |
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| Authors: | GU Juan WANG ShanYing & GOU BingCong |
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| Affiliation: | GU Juan1,2,WANG ShanYing2 & GOU BingCong1 1 Department of Physics,Beijing Institute of Technology,Beijing 100081,China,2 Department of Physics,Tsinghua University,Beijing 100084 |
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| Abstract: | The geometrical structure, stability, magnetism, and electronic structure of bimetallic clusters AuM2 and 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. AuM2 and Au2M2 clusters display dramatic magnetism. The magnetic moment of the 4d element is either enhanced or weakened with respect to th... |
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| Keywords: | density functional theory first-principles cluster electronic structure magnetism |
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