Cluster studies of CO adsorption: I. CO on small Li clusters |
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Authors: | D Post EJ Baerends |
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Institution: | Scheikundig Laboratorium der Vrije Universiteit, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands |
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Abstract: | The various contributions to the adsorption energy of CO such as steric repulsion, σ bonding and π backbonding, are studied as a function of CO-cluster distance, C-O distance, adsorption site and cluster geometry. At the hollow site a double minimum is found in the adsorption energy as a function of CO-cluster distance. The effect of adsorption on the electronic structure of CO is large, in particular at the equilibrium distance close to the surface. Consequences for the C-O stretch frequency, and for the possibility of CO dissociation at the surface, are investigated. |
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