Simulations of x-ray absorption spectra for CO desorbing from Ru(0001) with transition-potential and time-dependent density functional theory approaches

The desorption of a carbon monoxide molecule from a Ru(0001) surface was studied by means of X-ray Absorption Spectra (XAS) computed with Transition Potential (TP-DFT) and Time Dependent (TD-DFT) DFT methods. By unraveling the evolution of the CO electronic structure upon desorption, we observed tha...

Descripción completa

Detalles Bibliográficos
Autores principales: Rodrigues, Gabriel L. S., Diesen, Elias, Voss, Johannes, Norman, Patrick, Pettersson, Lars G. M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Crystallographic Association 2022
Materias:
ARTICLES
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8759799/
https://www.ncbi.nlm.nih.gov/pubmed/35071691
http://dx.doi.org/10.1063/4.0000135

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8759799/
https://www.ncbi.nlm.nih.gov/pubmed/35071691
http://dx.doi.org/10.1063/4.0000135

Ejemplares similares