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Adsorption and Vibrational Properties of H2O Monomer on NaCl(100) Surface

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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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  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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