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Adsorption of CO over the Heusler alloy CrCoIrGa(001) surface: first-principles insights

In this study, the adsorption of CO molecule over (001) surface of the Heusler alloy CrCoIrGa, has been investigated using DFT+U calculations. It is demonstrated that, after relaxation, the (001) surface retains the bulk atomic positions, exhibiting no apparent surface reconstruction. Owing to the e...

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Detalles Bibliográficos
Autores principales:	Mebed, Abdelazim M., Mushtaq, Muhammad, Faizan, Muhammad, Neffati, Riadh, Laref, Amel, Godara, Sumegha, Maqbool, Sana
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/PMC9201509/ https://www.ncbi.nlm.nih.gov/pubmed/35765326 http://dx.doi.org/10.1039/d2ra03043h

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