First evidence of a single-ion electron trap at the surface of an ionic oxide

Angewandte Chemie - International Edition

Volumn 42, Issue 15, 2003, Pages 1759-1761

  Chiesa, Mario ^a   Paganini, Maria Cristina ^a   Giamello, Elio ^a   Di Valentin, Cristiana ^b   Pacchioni, Gianfranco ^b  

^a UNIVERSITY OF TURIN   (Italy)

^b UNIVERSITY OF MILANO BICOCCA   (Italy)

Author keywords

Ab initio calculations; Electron traps; EPR spectroscopy; Paramagnetism; Surface chemistry

Indexed keywords

COORDINATION REACTIONS; ELECTRON TRAPS; POSITIVE IONS; SOLIDS;

SURFACE COLOUR CENTERS;

MAGNESIA;

LEWIS ACID; MAGNESIUM ION; OXIDE; OXYGEN; PROTON;

AB INITIO CALCULATION; ADSORPTION; ARTICLE; ELECTRON CAPTURE DETECTION; IONIZATION; MAGNETISM; MORPHOLOGY; SURFACE PROPERTY; THEORETICAL MODEL;

EID: 0037879187     PISSN: 14337851     EISSN: None     Source Type: Journal    
DOI: 10.1002/anie.200250811     Document Type: Article

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26. 4 quantum-mechanical unit that is surrounded by six interface ions and 932 polarizable classical shell-model ions. Region II is represented by 7054 point charges. All centers in region I are allowed to relax during the geometry optimization. A 6-311+G** basis set has been used on all atoms. Excitation energies have been determined using the timedependent DFT approach (TD-DFT).
27. 4 quantum-mechanical unit that is surrounded by six interface ions and 932 polarizable classical shell-model ions. Region II is represented by 7054 point charges. All centers in region I are allowed to relax during the geometry optimization. A 6-311+G** basis set has been used on all atoms. Excitation energies have been determined using the timedependent DFT approach (TD-DFT).