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• W1963534614 abstract "H2O adsorption on a Ni(111) surface is calculated by an ab initio method taking into account four valence GVB-pairs of water molecules. Ni(111) is simulated by the surface cluster Ni10, calculated with a modified effective potential (MEP). The calculated structure of an adsorbed H2O monomer with an inclined molecular axis (α ≈ 35°-60°) and an adsorption energy Eads ≈ 50–70 kJ/mol is in agreement with the experimental results. The critical effect of the d-orbitals of the oxygen atom on the structure of the adsorbed H2O monomer, based on these calculations, is recognized. Molecular complexes of H2O and H2S with Li are also calculated. For the first time a quasi-tetrahedral structure is obtained for these complexes." @default.
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• W1963534614 date "1992-10-01" @default.
• W1963534614 modified "2023-09-23" @default.
• W1963534614 title "Non-empirical cluster model calculations of the adsorption of H2O on Ni(111)" @default.
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• W1963534614 doi "https://doi.org/10.1016/0039-6028(92)90780-a" @default.
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