Lifting of Ir{100} reconstruction by CO adsorption: An ab initio study

Details Lifting of Ir{100} reconstruction by CO adsorption: An ab initio study Lifting of Ir{100} reconstruction by CO adsorption: An ab initio study

2007-01-24

arxiv.org/abs/cond-mat/0701597v1

Physics

Condensed Matter

Materials Science

31 pages

Scientific paper

10.1063/1.2741540

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 experimentaldata. At zero temperature, the (1X5) 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 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: 0.05 ML CO c(2X2) overlayer on the (1X1) substrate, and the clean (1$\times$5) reconstructed surface.

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