Bonding of NH3, CO, and NO to NiO and Ni-doped MgO: A problem for density functional theory

Journal of Physics Condensed Matter

Volumn 16, Issue 26, 2004, Pages

  Pacchioni, Gianfranco ^a,b   Di Valentin, Cristiana ^a,b   Dominguez Ariza, David ^c   Illas, Francesc ^c   Bredow, Thomas ^d   Klüner, Thorsten ^e   Staemmler, Volker ^f  

^a UNIVERSITY OF MILANO BICOCCA   (Italy)

^b Istituto Nazionale per la Fisica della Materia Milan   (Italy)

^c UNIVERSITY OF BARCELONA   (Spain)

^d LEIBNIZ UNIVERSITY HANNOVER   (Germany)

^e FRITZ HABER INSTITUT DER MAX PLANCK GESELLSCHAFT   (Germany)

^f RUHR UNIVERSITY BOCHUM   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; BOUNDARY CONDITIONS; CARBON MONOXIDE; DIFFRACTION; ELECTRONIC STRUCTURE; MAGNESIA; NICKEL; NITROGEN OXIDES; PARAMAGNETIC RESONANCE; PROBABILITY DENSITY FUNCTION;

ADSORPTION ENERGY; DISPERSION FORCES; PHOTOELECTRON DIFFRACTION;

AMMONIA;

EID: 3142695573     PISSN: 09538984     EISSN: None     Source Type: Journal    
DOI: 10.1088/0953-8984/16/26/024     Document Type: Conference Paper

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