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dc.contributor.authorGhosh, Prasenjit-
dc.contributor.authorNarasimhan, Shobhana-
dc.contributor.authorJenkins, Stephen J-
dc.contributor.authorKing, David A-
dc.identifier.citationJournal of Chemical Physics 126(24), 244701-11 (2007)en_US
dc.description.abstractThe adsorption of CO on unreconstructed and reconstructed Ir{100} has been studied, using a combination of density functional theory and thermodynamics, to determine the relative stability of the two phases as a function of CO coverage, temperature, and pressure. We obtain good agreement with experimental data. At zero temperature, the (5x1) reconstruction becomes less stable than the unreconstructed (1x1) surface when the CO coverage exceeds a critical value of 0.09 ML. The interaction between CO molecules is found to be weakly repulsive on the reconstructed surface but attractive on the unreconstructed, explaining the experimental observation of high CO coverage on growing (1x1) islands. At all temperatures and pressures, we find only two possible stable states: 0.5 ML CO c(2x2) overlayer on the (1x1) substrate and the clean (5x1) reconstructed surface. (c) 2007 American Institute of Physics.en_US
dc.description.sponsorship1. Jawaharlal Nehru Ctr Adv Sci Res, Theoret Sci Unit, Bangalore 560064, Karnataka India. 2. Univ Cambridge, Dept Chem, Cambridge CB2 1EW, England.en_US
dc.publisherAmerican Institute of Physicsen_US
dc.rights© 2007 American Institute of Physicsen_US
dc.subjectSolid Surface Phasesen_US
dc.subjectElectron -gasen_US
dc.subjectTransition Energyen_US
dc.titleLifting of Ir{100} reconstruction by CO adsorption: An ab initio studyen_US
Appears in Collections:Research Articles (Shobhana Narasimhan)

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