The effect of density-gradient correctio
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P.H.T. Philipsen; G. te Velde; E.J. Baerends
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Article
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1994
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Elsevier Science
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English
⚖ 487 KB
We have performed slab calculations on the periodic adsorption, with a coverage 0 = 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 is slightly preferred over the hollow site. The