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• W2070470894 abstract "We have performed slab calculations on the periodic adsorption, with a coverage θ = 0.5, of CO on the Cu(100) surface. Using nonlocal corrections to the local density approximation (LDA), the calculated chemisorption energy is 0.7 eV, and the top site slightly preferred over the hollow site. These results are in substantially better agreement with the experiment than the LDA results. The structure and vibrational frequencies are not much influenced." @default.
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• W2070470894 date "1994-08-01" @default.
• W2070470894 modified "2023-10-06" @default.
• W2070470894 title "The effect of density-gradient corrections for a molecule-surface potential energy surface. Slab calculations on Cu(100)c(2x2)-CO" @default.
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• W2070470894 doi "https://doi.org/10.1016/0009-2614(94)00735-7" @default.
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