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Title: Lifting of Irˆ100‰ reconstruction by CO adsorption: An ab initio study
Authors: Ghosh, Prasenjit
Narasimhan, Shobhana
Jenkins, Stephen J
King, David A
Keywords: Solid-Surface Phases
1st Principles
Issue Date: 28-Jun-2007
Publisher: American Institute of Physics
Citation: Journal Of Chemical Physics 126(24), 244701 (2007)
Abstract: The 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.
Other Identifiers: 0021-9606
Appears in Collections:Research Articles (Shobhana Narasimhan)

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