Self-diffusion along step bottoms on Pt(111)

1999/08/15 by Peter J. Feibelman
Engineering · Physics and Astronomy · #Advanced Chemical Physics Studies #Molecular Junctions and Nanostructures #Surface and Thin Film Phenomena

paper · doi:10.1103/physrevb.60.4972

openalex publication_date 1999/08/15 · openalex created_date 2025/10/10 · openalex updated_date 2026/03/20

Abstract

First-principles total energies of periodic vicinals are used to estimate barriers for Pt-adatom diffusion along straight and kinked steps on Pt(111), and around a corner where straight steps intersect. In all cases studied, hopping diffusion has a lower barrier than concerted substitution. In conflict with simulations of dendritic Pt island formation on Pt(111), hopping from a corner site to a step whose riser is a (111) microfacet is predicted to be more facile than to one whose riser is a (100).

Citations

• Self-interaction correction to density-functional approximations for many-electron systems
• Ab initiomolecular dynamics for liquid metals
• Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set
• Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
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