Using first principles calculations to interpret XANES experiments: extracting the size-dependence of the (p , T) phase diagram of sub-nanometer Cu clusters in an O

Autor:	Nisha, Mammen, Leonardo, Spanu, Eric C, Tyo, Bing, Yang, Avik, Halder, Sönke, Seifert, Michael J, Pellin, Stefan, Vajda, Shobhana, Narasimhan
Rok vydání:	2019
Zdroj:	Journal of physics. Condensed matter : an Institute of Physics journal. 31(14)
ISSN:	1361-648X
Popis:	We have used ab initio density functional theory together with ab initio atomistic thermodynamics, and in situ x-ray absorption near edge spectroscopy (XANES) experiments, to study the oxidation of sub-nanometer clusters of Cu
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=pmid________::ca41d708e6213ef7d0b94af42399e67c https://pubmed.ncbi.nlm.nih.gov/30625421 Zobrazit plný text záznamu