Two-state model of energy dissipation at metal surfaces.
J Chem Phys
; 160(12)2024 Mar 28.
Article
em En
| MEDLINE
| ID: mdl-38551178
ABSTRACT
The rates and pathways of chemical reactions at metal surfaces can be strongly influenced by energy dissipation due to the nonadiabatic excitation of metallic conduction electrons. The introduction of frictional forces to account for this dissipation has been quite successful in situations for which the nonadiabatic coupling is weak. However, in cases where nonadiabatic coupling is strong, such as when electron transfer occurs, the friction model is likely to break down. Ryabinkin and Izmaylov have proposed 2-state and 3-state alternatives to the friction model for introducing electronic dissipation in molecular dynamics simulations. Here, we examine their 2-state model using some simple examples of atom-surface scattering. We find that, with the addition of decoherence, the 2-state model can produce quite promising results.
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Base de dados:
MEDLINE
Idioma:
En
Revista:
J Chem Phys
Ano de publicação:
2024
Tipo de documento:
Article
País de afiliação:
Estados Unidos