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Electron Traps on Oxide Surfaces: (H + )(e − ) Pairs Stabilized on the Surface of 17 O Enriched CaO
Author(s) -
Chiesa Mario,
Paganini Maria Cristina,
Giamello Elio,
Di Valentin Cristiana,
Pacchioni Gianfranco
Publication year - 2006
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200500564
Subject(s) - hyperfine structure , electron paramagnetic resonance , chemistry , unpaired electron , spectral line , coupling constant , isotope , resonance (particle physics) , electron , oxide , atomic physics , crystallite , crystallography , analytical chemistry (journal) , nuclear magnetic resonance , physics , organic chemistry , astronomy , particle physics , quantum mechanics , chromatography
(H + )(e − ) pairs generated at the surface of polycrystalline CaO are analyzed for the first time in terms of the interaction of the unpaired electron spin with the nuclear spin of the 17 O anions of the surface. CaO crystals enriched in the 17 O isotope are prepared and the corresponding hyperfine coupling constants are measured in electron paramagentic resonance (EPR) spectra. The results are analyzed on the basis of cluster model density functional theory calculations. The computed hyperfine coupling constants for (H + )(e − ) pairs formed on the edge, corner, and reverse corner sites of the CaO surface allow a tentative assignment of two observed spectral features to specific morphological surface sites.