Calculations On the Geometrical Structure,Electronic and Magnetic Properties of Rh13 Cluster

来源 :第十五届全国原子与分子物理学术会议 | 被引量 : 0次 | 上传用户:shunbe123
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  Geometrical structure, electronic and magnetic properties of 13-atom Rh cluster has been studied by using DFT method.The geometrical structure of Rh13 cluster evolved from perfect icosahedron to distorted asymmetry structure during the optimizing process, the optimized bond length between adjacent atom changed from equal to unequal.Binding energy we got is much larger than previous works, this indicated that the distorted Rh13 cluster is more stable than perfect symmetry structure.
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