Journal
INORGANIC CHEMISTRY COMMUNICATIONS
Volume 55, Issue -, Pages 153-156Publisher
ELSEVIER
DOI: 10.1016/j.inoche.2015.03.010
Keywords
Electronic structure calculations; Vibrational spectroscopy; Neutral gold clusters; Covalently bonded rare-gas complexes
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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. (C) 2015 Elsevier B.V. All rights reserved.
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