标题： 通过将金簇与稀有气体复合来增强金-金键 显示英文标题

标题： Strengthening gold-gold bonds by complexing gold clusters with noble gases

摘要： 我们报告了稀有气体原子与中性金簇之间出人意料的强而复杂的化学键合。 键合特性在密度泛函理论及其以上的不同近似水平下被一致再现：从GGA，通过杂化和双杂化泛函，直到重整化的二阶微扰理论。 主要发现是，Ar、Kr和Xe的吸附减少了金二聚体内的电子-电子排斥，导致Au-Au键的增强。 与二聚体不同，稀有气体吸附对金三聚体几何结构和振动频率的影响主要是由于三聚体的最低未占分子轨道的电子占据。 对于三聚体，理论结果也与远红外多光子解离实验一致。 显示英文摘要

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.