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- W2071569294 abstract "The quantum periodic Hartree-Fock study of acetylene adsorption on the NaCl(100) surface is carried out for three model structures, the admolecule being parallel or perpendicular to the surface. Two surface coverages (τ = 14 and 1) are investigated for these three adsorption sites. In the most favorable situation, the adsorption energy for the monolayer is calculated as 8.0 kcal mol−1. The lateral interaction is extrapolated to 1.6 kcal mol−1 by surface coverage analysis. These calculated results are in good agreement with the experiment values. The approaches are discussed and compared to a semi-classical study of acetylene adsorption on MgO(100)." @default.
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- W2071569294 date "1997-03-01" @default.
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- W2071569294 title "Quantum ab initio study of acetylene adsorption on NaCl(100) I. Topology and adsorption energy" @default.
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- W2071569294 doi "https://doi.org/10.1016/s0039-6028(96)01189-2" @default.
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