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The effect of density-gradient corrections for a molecule-surface potential energy surface. Slab calculations on Cu(100)c(2x2)-CO

✍ Scribed by P.H.T. Philipsen; G. te Velde; E.J. Baerends

Publisher: Elsevier Science
Year: 1994
Tongue: English
Weight: 487 KB
Volume: 226
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(94)00735-7

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✦ Synopsis

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. These results are in substantially better agreement with the experiment than the LDA results. The structure and vibrational frequencies are not much influenced.

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