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Volumn 479, Issue 1-3, 2001, Pages 255-272
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CO/MgO(0 0 1) at different CO coverages: A periodic ab initio Hartree-Fock and B3-LYP study
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Author keywords
Ab initio quantum chemical methods and calculations; Carbon monoxide; Computer simulations; Magnesium oxides; Physical adsorption
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Indexed keywords
BINDING ENERGY;
CARBON DIOXIDE;
CHARGE TRANSFER;
COMPUTER SIMULATION;
CRYSTAL ATOMIC STRUCTURE;
ELECTRIC FIELD EFFECTS;
ELECTROSTATICS;
GAS ADSORPTION;
MAGNESIA;
MATHEMATICAL MODELS;
POLARIZATION;
QUANTUM THEORY;
SODIUM;
SURFACE PHENOMENA;
DENSITY FUNCTIONAL THEORY (DFT);
HARTREE-FOCK METHOD;
CARBON MONOXIDE;
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EID: 0035918453
PISSN: 00396028
EISSN: None
Source Type: Journal
DOI: 10.1016/S0039-6028(01)00986-4 Document Type: Article |
Times cited : (43)
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References (73)
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