Charging of gold atoms on doped MgO and CaO: Identifying the key parameters by DFT calculations

Journal of Physical Chemistry C

Volumn 117, Issue 19, 2013, Pages 9943-9951

  Prada, Stefano ^a   Giordano, Livia ^a   Pacchioni, Gianfranco ^a  

^a UNIVERSITY OF MILANO BICOCCA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORBED SPECIES; CATION VACANCIES; DENSITY FUNCTIONAL THEORY CALCULATIONS; DFT CALCULATION; EXCHANGE-CORRELATION FUNCTIONALS; OXIDATION STATE; STRUCTURAL AND ELECTRONIC PROPERTIES; TRANSFER ELECTRONS;

CHARGE TRANSFER; DENSITY FUNCTIONAL THEORY; DOPING (ADDITIVES); ELECTRONIC PROPERTIES; GOLD; IMPURITIES; MAGNESIA; OXIDATION; TRANSITION METAL COMPOUNDS;

MOLYBDENUM OXIDE;

EID: 84878041989     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp401983m     Document Type: Article

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