Effective medium theory for bcc metals: electronically non-adiabatic H atom scattering in full dimensions

We report a newly derived Effective Medium Theory (EMT) formalism for bcc metals and apply it for the construction of a full-dimensional PES for H atoms interacting with molybdenum (Mo) and tungsten (W). We construct PESs for the (111) and (110) facets of both metals. The EMT-PESs have the advantage...

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Detalles Bibliográficos
Autores principales: Hertl, Nils, Kandratsenka, Alexander, Wodtke, Alec M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2022
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9007224/
https://www.ncbi.nlm.nih.gov/pubmed/35373798
http://dx.doi.org/10.1039/d2cp00087c

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9007224/
https://www.ncbi.nlm.nih.gov/pubmed/35373798
http://dx.doi.org/10.1039/d2cp00087c

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