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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 possible geometrical and the electronic structures of small MgnNi(n = 1-7) clusters are optimised by the density functional theory with a LANL2DZ basis set.The binding energy,the energy gap,the electron affinity,the dissociation energy and the second difference in energy are calculated and discussed.The properties of Mg n Ni clusters are also discussed when the number of Mg atom increases. 相似文献
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利用密度泛函理论中的B3LYP方法, 选择LANL2DZ基组优化Tin(2~7)团簇得到各团簇的稳定结构,然后对稳定结构的束缚能及自然轨道进行分析. 研究结果表明: Tin(n=2~7)团簇都依带帽的形式在前一个团簇的结构基础上加一个原子变化而来; 通过自然轨道分析发现, 团簇原子的轨道存在sp-d杂化, 有大约一个电子从4s转移到了3d, 原子之间亦存在电子转移, 而且除Ti7外, 团簇键长由最外层4d轨道电子和3d轨道共同决定, 在Ti7中, 团簇键长由3d轨道决定. 相似文献
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The geometries of Mg n Ni 2(n = 1-6) clusters are studied by using the hybrid density functional theory(B3LYP) with LANL2DZ basis sets.For the ground-state structures of Mg n Ni 2 clusters,the stabilities and the electronic properties are investigated.The results show that the groundstate structures and symmetries of Mg clusters change greatly due to the Ni atoms.The average binding energies have a growing tendency while the energy gaps have a declining tendency.In addition,the ionization energies exhibit an odd-even oscillation feature.We also conclude that n = 3,5 are the magic numbers of the Mg n Ni 2 clusters.The Mg 3 Ni 2 and Mg 5 Ni 2 clusters are more stable than neighbouring clusters,and the Mg 4 Ni 2 cluster exhibits a higher chemical activity. 相似文献
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