稀有气体络合金团簇强化金-金键
Strengthening gold-gold bonds by complexing gold clusters with noble gases
摘要：
我们报告了一个出乎意料的强大和复杂的化学键的稀有气体原子的中性金团簇。键合功能始终再现在不同水平的近似内密度泛函理论和超越：从GGA，通过混合和双杂化泛函，重整化二阶微扰理论。主要的发现是，Ar，Kr，和卤素的吸附减少电子-电子排斥金二聚体内，导致加强的Au-Au键。与二聚体不同，稀有气体吸附对金三聚体几何构型和振动频率的影响主要是由于电子占据了三聚体的最低未占分子轨道。对于三聚体，理论结果也与远红外多光子解离实验相一致。
英文摘要：
We report an unexpectedly strong and complex chemical bonding of rare-gas atoms to neutral gold clusters. The bonding features are consistently reproduced at different levels of approximation within density-functional theory and beyond: from GGA, through hybrid and double-hybrid functionals, up to renormalized second-order perturbation theory. The main finding is that the adsorption of Ar, Kr, and Xe reduces electron-electron repulsion within gold dimer, causing strengthening of the Au-Au bond. Differently from the dimer, the rare-gas adsorption effects on the gold trimer's geometry and vibrational frequencies are mainly due to electron occupation of the trimer's lowest unoccupied molecular orbital. For the trimer, the theoretical results are also consistent with far-infrared multiple photon dissociation experiments.
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