Are Dispersive Forces Relevant for CO Adsorption on the MgO(001) Surface?
Journal Article
·
· Chemical Physics Letters
- Universita degli Studi di Torino
Periodic ab initio B3-LYP calculations on the MgO(001)/CO system underestimate the CO binding energy value with respect to experiment. The flaw is in the B3-LYP functional, unable to compute dispersive interactions. Here we show how to evaluate this contribution by adopting a two-layer ONIOM scheme in which the B3-LYP crystal energy is improved by the MP2 energy computed on the Mg9O9/CO cluster.
- Research Organization:
- Pacific Northwest National Lab., Richland, WA (US), Environmental Molecular Sciences Lab. (US)
- Sponsoring Organization:
- US Department of Energy (US)
- DOE Contract Number:
- AC06-76RL01830
- OSTI ID:
- 15005629
- Journal Information:
- Chemical Physics Letters, Vol. 366, Issue 5-6; Other Information: PBD: 20 Dec 2002
- Country of Publication:
- United States
- Language:
- English
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