Theoretical study of the diffusion of alkali metals on a Cu(111) surface

We present a theoretical study of the diffusion of Li, Na and K on a Cu(111) surface. Various diffusional paths are identified and characterized in terms of kinetic parameters such as diffusion constants and activation energies. We use a model potential parametrized from DFT calculations to determin...

Full description

Saved in:
Bibliographic Details
Published in:Journal of molecular structure. Theochem 1997-02, Vol.390 (1), p.183-192
Main Authors: Padilla-Campos, Luis, Toro-Labbé, Alejandro
Format: Article
Language:English
Subjects:
Alkali-surface interaction
Cu corrugation surface
Diffusion
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:We present a theoretical study of the diffusion of Li, Na and K on a Cu(111) surface. Various diffusional paths are identified and characterized in terms of kinetic parameters such as diffusion constants and activation energies. We use a model potential parametrized from DFT calculations to determine adsorption energies, surface corrugation and diffusional behaviors. Two representations of the copper surface (2D and 3D) are used to investigate its effect on the adsorption patterns, diffusion constants and activation energies. An interesting result is that the adsorption pattern for Na and K changes when adding layers of substrate (2D → 3D) favouring unusual adsorption sites, which is in agreement with recent theoretical evidence.
ISSN:0166-1280
1872-7999
DOI:10.1016/S0166-1280(96)04773-2