Surface restructuring under gas pressure from first principles: A mechanism for CO-induced removal of the Au(110)-(1x2) reconstruction - Archive ouverte HAL
Article Dans Une Revue Physical Review B: Condensed Matter and Materials Physics (1998-2015) Année : 2005

Surface restructuring under gas pressure from first principles: A mechanism for CO-induced removal of the Au(110)-(1x2) reconstruction

D. Loffreda
L. Piccolo

Résumé

Through an interplay between atomistic thermodynamics, isotherm models, and kinetics, all based on density functional theory calculations, we propose a mechanism for the removal of the (1x2) missing-row reconstruction on Au(110) under high CO pressure. Elevating the pressure from ultrahigh vacuum to one atmosphere causes the emergence of adsorption structures containing Au-CO entities. It is argued that the formation and the diffusion of these species may be the general phenomena which may control the morphology of metal surfaces under elevated CO pressure.

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hal-00013114 , version 1 (03-11-2005)

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D. Loffreda, L. Piccolo, P. Sautet. Surface restructuring under gas pressure from first principles: A mechanism for CO-induced removal of the Au(110)-(1x2) reconstruction. Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2005, 71, pp.113414. ⟨10.1103/PhysRevB.71.113414⟩. ⟨hal-00013114⟩
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