Promoting χ-Fe5C2(100)0.25 with copper – a DFT study
نویسندگان
چکیده
منابع مشابه
Copper cation interactions with biologically essential types of ligands: a computational DFT study.
This work presents a systematic theoretical study on Cu(I) and Cu(II) cations in variable hydrogen sulfide-aqua-ammine ligand fields. These ligands model the biologically most common environment for Cu ions. Molecular structures of the complexes were optimized at the density functional theory (DFT) level. Subsequent thorough energy analyses revealed the following trends: (i) The ammine complexe...
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ژورنال
عنوان ژورنال: Catalysis, Structure & Reactivity
سال: 2014
ISSN: 2055-074X,2055-0758
DOI: 10.1179/2055075814y.0000000003