On the difficulties of present theoretical models to predict the oxidation state of atomic Au adsorbed on regular sites of CeO2 (111)

Journal of Chemical Physics

Volumn 131, Issue 9, 2009, Pages

  Branda, María Marta ^a,b   Castellani, Norberto J ^a,b   Grau Crespo, Ricardo ^c   De Leeuw, Nora H ^c   Hernandez, Norge C ^d   Sanz, Javier F ^d   Neyman, Konstantin M ^e,f   Illas, Francesc ^e  

^a UNIVERSIDAD NACIONAL DEL SUR   (Argentina)

^b Facultad de Ciencias Naturales e Instituto M Lillo   (Argentina)

^c UNIVERSITY COLLEGE LONDON   (United Kingdom)

^d UNIVERSITY OF SEVILLE   (Spain)

^e UNIVERSITY OF BARCELONA   (Spain)

^f INSTITUCIÓ CATALANA DE RECERCA I ESTUDIS AVANÇATS ICREA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC SPECIES; CLOSE-IN; DENSITY-FUNCTIONAL CALCULATIONS; DYNAMIC DISTRIBUTION; ENERGY DIFFERENCES; ENERGY STATE; EXCHANGE-CORRELATION POTENTIAL; GEOMETRY OPTIMIZATION; LATTICE PARAMETERS; LDA + U; LOCAL GEOMETRY; OXIDATION STATE; PERIODIC DENSITY FUNCTIONAL THEORY; SURFACE MODELS; THEORETICAL MODELS; TWO-STATE;

ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; OXIDATION;

DENSITY FUNCTIONAL THEORY;

EID: 69949158813     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3216102     Document Type: Article

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