Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 136, Issue 12, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3697867
Keywords
adsorption; binding energy; carbon compounds; density functional theory; electron correlations; HF calculations; magnesium compounds
Funding
- Zentraleinrichtung fur Datenverarbeitung (ZEDAT) at the Freie Universitat Berlin
- Deutsche Forschungsgemeinschaft (DFG) (Graduate School) [1582]
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We have performed CCSD(T), MP2, and DF-LMP2 calculations of the interaction energy of CO on the MgF2(110) surface by applying the method of increments and an embedded cluster model. In addition, we performed periodic HF, B3LYP, and DF-LMP2 calculations and compare them to the cluster results. The incremental CCSD(T) calculations predict an interaction energy of E-int = -0.37 eV with a C-down orientation of CO above a Mg2+ ion at the surface with a basis set of VTZ quality. We find that electron correlation constitutes about 50% of the binding energy and a detailed evaluation of the increments shows that the largest contribution to the correlation energy originates from the CO interaction with the closest F ions on the second layer. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3697867]
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