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Volumn 479, Issue 1-3, 2001, Pages 83-97

Theoretical characterization of charge-transfer reactions between N2 and O2 molecules and paramagnetic oxygen vacancies on the MgO surface

(6) Maria Ferrari, Anna a Soave, Raffaella b D'Ercole, Annalisa a Pisani, Cesare a Giamello, Elio a Pacchioni, Gianfranco b

a UNIVERSITY OF TURIN (Italy)

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

Author keywords

Ab initio quantum chemical methods and calculations; Electron spin resonance; Magnesium oxides; Nitrogen molecule; Oxygen; Surface chemical reaction; Surface defects

Indexed keywords

CHARGE TRANSFER; COMPUTATIONAL METHODS; DISSOCIATION; ELECTRON SPIN RESONANCE SPECTROSCOPY; ELECTROSTATICS; NITROGEN; OXYGEN; PARAMAGNETISM; POINT DEFECTS; QUANTUM THEORY; SURFACE REACTIONS;

DENSITY FUNCTIONAL THEORY (DFT); HARTREE-FOCK METHOD; PARAMAGNETIC OXYGEN VACANCY; QUANTUM CHEMICAL METHODS;

MAGNESIA;

EID: 0035918447 PISSN: 00396028 EISSN: None Source Type: Journal
DOI: 10.1016/S0039-6028(01)00946-3 Document Type: Article

Times cited : (32)

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