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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...
Autores principales: | , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
The Royal Society of Chemistry
2022
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Materias: | |
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 |