Electron traps on oxide surfaces:: (H+)(e-) pairs stabilized on the surface of 17O enriched CaO

被引:26
作者
Chiesa, M
Paganini, MC
Giamello, E
Di Valentin, C
Pacchioni, G
机构
[1] Univ Turin, IFM, Dipartimento Chim, I-10125 Turin, Italy
[2] NIS, Nanostruct Interfaces & Surfaces Ctr Excellence, I-10125 Turin, Italy
[3] Univ Milan, Dipartimento Sci Mat, I-20125 Milan, Italy
关键词
ab initio calculations; EPR spectroscopy; hydrogen; ion pairs; oxide surface;
D O I
10.1002/cphc.200500564
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
(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 O-17 anions of the surface. CaO crystals enriched in the O-17 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 CoO surface allow a tentative assignment of two observed spectral features to specific morphological surface sites.
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页码:728 / 734
页数:7
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