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
Gradient corrections in density functional theory calculations for surfaces: Co on Pd{110}
β Scribed by P. Hu; D.A. King; S. Crampin; M.-H. Lee; M.C. Payne
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 507 KB
- Volume
- 230
- Category
- Article
- ISSN
- 0009-2614
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