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采用密度泛函理论(DFT)中的杂化密度泛函B3LYP方法,在LANL2DZ基组水平上研究了Aun La(n=1~8)团簇的几何结构.计算并讨论了基态结构稳定性及电子性质.结果表明,当n=3-8时,基态结构均为三维结构且La原子趋向与更多的Au原子结合.团簇二阶能量差分,能隙和化学硬度计算结果显示除了AuLa外,具有偶数数目的团簇比奇数数目的团簇具有更好的稳定性,其中,Au3La团簇的稳定性相对较好. 相似文献
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The density functional theory B3PW91 with LANL2DZ basis sets has been used to study the possible geometries of Mg2Nin(n = 1–8) clusters. For the lowest energy structures of the clusters, stabilities, electronic properties, and natural bond orbital(NBO) are calculated and discussed. The results show that the doped Mg atoms reduce the stabilities of pure Ni clusters. The Mg2Ni2, Mg2Ni4, and Mg2Ni6clusters are more stable than neighboring clusters. The system appears magic number characteristics. In addition, the hybridization phenomenon occurs, owing to the interaction of Mg and Ni. The result of charge transfer is that Ni atom is negative and the Mg atom is positive. We also conclude that the 3p and 4d orbitals of the Ni atom have an effect on the stabilities of the clusters. 相似文献
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采用密度泛函理论(DFT)中的杂化密度泛函B3LYP方法,在LANL2DZ基组水平上研究了AunLa (n=1-8)团簇的几何结构。计算并讨论了基态结构稳定性及电子性质。结果表明,当n=3-8时,基态结构均为三维结构且La原子趋向与更多的Au原子结合。团簇二阶能量差分,能隙和化学硬度计算结果显示除了AuLa外,具有偶数数目的团簇比奇数数目的团簇具有更好的稳定性,其中,Au3La团簇的稳定性相对较好。 相似文献
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Density functional theory study of Mg2Nin (n = 1-8) clustersDensity functional theory study of Mg2Nin (n = 1-8) clustersDensity functional theory study of Mg2Nin (n = 1-8) clustersDensity functional theory study of Mg2Nin (n = 1-8) clustersDensity functional theory study of Mg2Nin (n = 1-8) clusters 下载免费PDF全文
The density functional theory B3PW91 with LANL2DZ basis sets has been used to study the possible geometries of Mg2Nin (n - 1-8) clusters. For the lowest energy structures of the clusters, stabilities, electronic properties, and natural bond orbital (NBO) are calculated and discussed. The results show that the doped Mg atoms reduce the stabilities of pure Ni clusters. The Mg2Ni2, Mg2Ni4, and Mg2Ni6 clusters are more stable than neighboring clusters. The system appears magic number characteristics. In addition, the hybridization phenomenon occurs, owing to the interaction of Mg and Ni. The result of charge transfer is that Ni atom is negative and the Mg atom is positive. We also conclude that the 3p and 4d orbitals of the Ni atom have an effect on the stabilities of the clusters. 相似文献
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