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中国物理学会期刊

FenO+m(n+m=4)团簇的构型、电子结构特征和磁性

CSTR: 32037.14.aps.59.7845

Geometry, electronic properties and magnetism of FenO+m(n+m=4) clusters

CSTR: 32037.14.aps.59.7845
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  • 采用二项式方案构建了FenO+m(n+m=4)团簇的大量可能初始结构. 运用广义梯度近似(GGA)密度泛函理论中的PW91交换关联泛函对这些初始结构进行优化和频率分析,得到12个稳定的异构体.在此基础上计算和分析了它们的结合能、对称性、键长、磁矩,最高占据轨道与最低未占据轨道的能隙.发现Fe—O键在FenO+m<

     

    The initial geometries of FenO+m(n+m=4) clusters are built by using the "binomial" scheme. And 12 stable isomers are obtained by optimization and frequency analysis based on the density-functional theory GGA (PW91) and the all-electron numerical basis set. The binding energies, the energy gaps between the highest occupied molecular orbital and the lowest unoccupied molecular orbital, and the magnetic moments of all the stable isomers are determined and analyzed. It is found that Fe—O bonds are important for stabilizing the FenO+m clusters, and that the total magnetic moments of the isomers are mainly dependent on the magnetic moment of iron atoms and the arrangement of the magnetic moments of the atoms.

     

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