A study of the reactions of molecular hydrogen with small gold clusters

Varganov, Sergey A.; Olson, Ryan M.; Gordon, Mark S.; Mills, Greg; Metiu, Horia

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A study of the reactions of molecular hydrogen with small gold clusters

Date

2004-03-15

Authors

Varganov, Sergey A.

Olson, Ryan M.

Gordon, Mark S.

Mills, Greg

Metiu, Horia

Publisher

American Institute of Physics (AIP)

Abstract

This work presents a study of reactions between neutral and negatively chargedAunclusters(n=2,3) and molecular hydrogen. The binding energies of the first and second hydrogen molecule to the goldclusters were determined using density functional theory(DFT), second order perturbation theory (MP2) and coupled cluster (CCSD(T)) methods.