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密度泛函理论研究ZrnCo(n=1—13)团簇的结构和磁性

任凤竹 王渊旭 田付阳 赵文杰 罗有华

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密度泛函理论研究ZrnCo(n=1—13)团簇的结构和磁性

任凤竹, 王渊旭, 田付阳, 赵文杰, 罗有华

Density-functional study of ZrnCo(n=1—13) cluster structers and their magnetism

Ren Feng-Zhu, Wang Yuan-Xu, Tian Fu-Yang, Zhao Wen-Jie, Luo You-Hua
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  • 利用密度泛函理论中的广义梯度近似对ZrnCo(n=1—13)团簇进行了结构优化、能量和频率的计算,研究了ZrnCo团簇的平衡几何结构、稳定性、电子性质和磁性.结果表明:Zr4Co,Zr7Co,Zr9Co和Zr12Co团簇的基态稳定性较高,是幻数团簇,尤其是Zr12Co团簇基态为Ih<
    The geometries, total energies, and frequencies of ZrnCo (n=1—13) clusters have been systematically investigated by using density functional theory with the generalized gradient approximation. The equilibrium geometries, stabilities, gap and magnetism have been determined. The results show that the relative stabilities of Zr4Co, Zr7Co, Zr9Co and Zr12Co are stronger than other sized clusters, indicating that they are magic number clusters, and especially, the true ground state for Zr12Co cluster has icosahedral structure with Ih symmetry. Moreover, the stability of Zr12Co is the strongest of all the investigated clusters. The magnetic moment of ZrnCo clusters mainly comes from the localized d electron. The system magnetic moment may be divided into three stages along with the size change: n=1—3 corresponds to the stable magnetic moment, the magnetic moment of ZrnCo clusters starts to show vibration quenching from n=4, until n=8 when the magnetic moments is completely quenched. The charge transfer and the strong hybridization between s, p and d states might be one major reason for quenching of the magnetic moment of ZrnCo clusters. Meanwhile, the clusters which are composed of transition metals doped in different characteristic materials is worth further studying, for example, TMX12 and Zr13TM clusters have interestingly similar structures, stability and magnetism.
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出版历程
  • 收稿日期:  2007-05-17
  • 修回日期:  2007-10-19
  • 刊出日期:  2008-02-05

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