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首页> 外文期刊>Physica status solidi, B. Basic research >Structural, electronic, and magnetic properties of mixed V13-xRhx (x=0 to 13) clusters
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Structural, electronic, and magnetic properties of mixed V13-xRhx (x=0 to 13) clusters

机译：混合V13-xRhx（x = 0至13）团簇的结构，电子和磁性

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Using an empirical many-body potential, we performed Genetic Algorithm (GA) to determine the ground-state atomic configurations of V13-xRhx (x = 0 to 13) clusters. The lowest-energy structures of both bimetallic and pure (x = 0 and 13) clusters are deformed icosahedra. In general, there is a tendency for Rh atoms to be segregated at the surfaces of the bimetallic clusters, although this effect can coexist with ordering. Based upon the optimized geometries, the ground state electronic and magnetic properties of these clusters are calculated by using an spd-band model Hamiltonian in the unrestricted Hartree-Fock approximation. Due to the strong coupling of the electronic states of Rh and V atoms, the electronic structure and the magnetism of these clusters vary completely with the change in the ratio of the two classes of atoms. The average magnetic moments per atom for Rh and V atoms <((Rh))over bar>, <((nV))over bar>, as well as the average magnetic moment <()over bar> for these clusters oscillate as functions of the numbers x of Rh atoms. [References: 39]
机译：利用经验多体势，我们执行了遗传算法（GA）来确定V13-xRhx（x = 0至13）簇的基态原子构型。双金属和纯（x = 0和13）簇的最低能级结构都是变形二十面体。通常，尽管Rh原子可以与有序共存，但是Rh原子倾向于在双金属簇的表面偏析。基于优化的几何形状，使用无限制Hartree-Fock近似中的spd带模型哈密顿量计算这些团簇的基态电子和磁性。由于Rh和V原子电子态的强耦合，这些簇的电子结构和磁性随两类原子比率的变化而完全变化。 Rh和V原子的每个原子的平均磁矩<>（ <（μ（nV）），以及平均磁矩<（）这些簇的振荡是Rh原子数x的函数。 [参考：39]

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