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J Chem Phys. 2005 Feb 8;122(6):064314.

Hydrated copper and gold monovalent cations: Ab initio study.

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National Creative Research Initiative Center for Superfunctional Materials, Department of Chemistry, Division of Molecular and Life Sciences, Pohang University of Science and Technology, San 31, Hyojadong, Namgu, Pohang 790-784, Korea.


To understand the hydration phenomena of noble transition metals, we investigated the structures, hydration energies, electronic properties, and spectra of the Cu(+)(H(3)O)(1-6) and Au(+)(H(2)O)(1-6) clusters using ab initio calculations. The coordination numbers of these clusters are found to be only two, which is highly contrasted to those of Ag(+)(H(2)O)(n) (which have the coordination numbers of 3-4) as well as the hydrated alkali metal ions (which have the coordination numbers of approximately 6). For the possible identification of their interesting hydration structures, we predict their IR spectra for the OH stretch modes.


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