Gao Yi, Shao Nan, Zeng X C
Department of Chemistry, University of Nebraska-Lincoln, Lincoln, Nebraska 68588, USA.
J Chem Phys. 2008 Aug 28;129(8):084703. doi: 10.1063/1.2969083.
Medium-sized double magic metal clusters, Al@Ag(54) (-) and Al@Cu(54) (-), are predicted based on unbiased global search and density functional calculation. Both bimetallic core-shell clusters have icosahedral symmetry, and they are much lower in energies than all other low-lying isomers. In contrast, the icosahedral cluster Al@Au(54) (-) is a high-energy isomer. Both Al@Ag(54) (-) and Al@Cu(54) (-) exhibit appreciable gaps between the highest occupied molecular orbital and the lowest unoccupied molecular orbital, and strong spherical aromaticity, which provide two additional evidences for the likelihood of their high stability. The simulated anion photoelectron spectra and optical absorption spectra are readily compared with future experiments.
基于无偏全局搜索和密度泛函计算，预测了中等尺寸的双魔法金属团簇Al@Ag(54) (-) 和Al@Cu(54) (-)。这两种双金属核壳团簇都具有二十面体对称性，并且它们的能量比所有其他低能异构体都低得多。相比之下，二十面体团簇Al@Au(54) (-) 是一种高能异构体。Al@Ag(54) (-) 和Al@Cu(54) (-) 在最高占据分子轨道和最低未占据分子轨道之间都表现出明显的能隙，以及强烈的球形芳香性，这为它们具有高稳定性的可能性提供了另外两个证据。模拟的阴离子光电子能谱和光吸收光谱很容易与未来的实验进行比较。
