Abstract
Using the full potential linearized augmented plane wave (FLAPW) method, the bonding mode and adsorption energy of CO molecules on the MgO(001) clean surface are determined with both the local density approximation (LDA) and the generalized gradient approximation (GGA) for the exchange-correlation effects. The calculated adsorption energies of a p(1×1) CO monolayer on MgO(001) are 0.28 eV/molecule (LDA) and 0.12 eV/molecule (GGA).
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