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Role of gradient corrections in interpolation formulae for surface energies

โœ Scribed by M. Rasolt; D.J.W. Geldart


Publisher
Elsevier Science
Year
1979
Tongue
English
Weight
303 KB
Volume
73
Category
Article
ISSN
0375-9601

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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