Correlated-Wave-Function Calculation of the Chemisorption of CO on Ti(0001)
- 2 August 1982
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 49 (5) , 344-347
- https://doi.org/10.1103/physrevlett.49.344
Abstract
The chemisorption of CO on Ti(0001) is treated with a many-electron configuration-interaction theory for adsorbate-surface interactions. When perpendicular, threefold, atopatom and bridge adsorption sites are compared with CO adsorption parallel to the surface, CO parallel with C and O stretched toward adjacent threefold sites is the more stable (60 kcal/mole exothermic). A distinctive upward shift of CO energy levels occurs for stretched and dissociated CO adsorption as a result of increased electron transfer from the lattice. Binding-energy contributions are discussed.Keywords
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