Adsorption and Vibrational Properties of H2O Monomer on NaCl(100) Surface
Abstract:Ab initio density functional theory (DFT) is employed to study the adsorption and vibrational properties of a H2O monomer on a NaCl(100) surface. Based on the typical configurations calculated, we find that it is possible to distinguish different adsorption states by the vibrational spectra of H2O monomers, especially for the configurations that form hydrogen bonds with Cl- and those that do not. Further, by molecular dynamics simulations, we also confirm that an upright standing configuration (upon the top site of Na+), which was previously proposed by Allouche (Surf. Sci. 406, 279 (1998)), is thermodynamically unstable.
Document Type: Research Article
Publication date: 2004-03-01
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