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Computational Characterization of the Intermixing of Iron Triade (Fe, Co, and Ni) Surfaces and Sub-nanometric Clusters with Atomic Gold

[Image: see text] Dispersion-corrected density functional theory (DFT-D3) is applied to model iron triade (Fe, Co, and Ni) surfaces upon exchange of surface atoms with atomic gold. One first goal is to analyze the contact problem at the triade surface–Au interface and to correlate our findings with...

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Dettagli Bibliografici
Pubblicato in:ACS Omega
Autori principali: López-Caballero, Patricia, Garsed, Ricardo, de Lara-Castells, María Pilar
Natura: Artigo
Lingua:Inglês
Pubblicazione: American Chemical Society 2021
Accesso online:https://ncbi.nlm.nih.gov/pmc/articles/PMC8223428/
https://ncbi.nlm.nih.gov/pubmed/34179662
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acsomega.1c02116
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