Diffusion of metal adatom on compact metal surfaces in the presence of defects and impurities

By MD with embedded atom potentials we investigate the effect of steps and H impurities on the diffusion of an Ag adatom on the Pt(111) surface. Our computations show that even a very low H coverage can substantially increase the apparent diffusion barrier of Ag. Steps bind the Ag adatoms in a poten...

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Bibliographic Details
Published in:Surface science 1995-07, Vol.331, p.891-895, Article 891
Main Authors: Blandin, P., Ballone, P.
Format: Article
Language:English
Subjects:
Adatoms
Atomistic dynamics
Computer simulations
Construction and use of effective interatomic interactions
Diffusion and migration
Hydrogen
Low index single crystal surfaces
Molecular dynamics
Platinum
Silver
Stepped single crystal surfaces
Surface defects
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Summary:By MD with embedded atom potentials we investigate the effect of steps and H impurities on the diffusion of an Ag adatom on the Pt(111) surface. Our computations show that even a very low H coverage can substantially increase the apparent diffusion barrier of Ag. Steps bind the Ag adatoms in a potential well of more than 0.2 eV, and act as sinks of adatoms up to high temperature. After adsorption on the step, the Ag atoms perform a slow 1D diffusion with an apparent activation barrier that is ∼5 times larger than on terraces. From our simulation we derive an effective two body interaction of Ag with H and steps.
ISSN:0039-6028
1879-2758
DOI:10.1016/0039-6028(95)00097-6