The dependence of the vibrational stretching frequency, toe, of CO adsorbed on compressed or expanded Cu(lO0) layers has been studied theoretically by means of ab initio cluster model wavefunctions. It is found that even moderate changes in the surface distances result in measurable shifts in toe(CO
✦ LIBER ✦
A charge density wave model for reconstructed monolayers of Co on Cu(100)
✍ Scribed by S. Ferrer; L. González; M. Salmerón; J.A. Vergés; F. Yndurain
- Publisher
- Elsevier Science
- Year
- 1981
- Tongue
- English
- Weight
- 330 KB
- Volume
- 38
- Category
- Article
- ISSN
- 0038-1098
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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