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Assignment of the complex vibrational spectra of the hydrogenated ZnO polar surfaces using QM/MM embedding.

Assignment of the complex vibrational spectra of the hydrogenated ZnO polar surfaces using QM/MM embedding.

Authors :
French, S. A.
Sokol, A. A.
Bromley, S. T.
Catlow, C. R. A.
Rogers, S. C.
Sherwood, P.
Source :
Journal of Chemical Physics; 1/1/2003, Vol. 118 Issue 1, p317, 4p, 1 Graph
Publication Year :
2003

Abstract

Hydrogenated zinc oxide gives rise to complex vibrational spectra with many prominent features that remain unexplained. Our calculations have unambiguously shown that the presence of vacant oxygen and zinc interstitial surface sites is the only way to rationalize the observed spectra, notably the 1710 cm[sup -1] zinc hydride stretching mode. The large number of such sites, which expose low-coordinated surface ions, are inherent at ionically reconstructed polar surfaces. The thermal stability of the sorbed hydrogen and the infrared activity of the resulting species are correlated with site coordination and coverage. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
00219606
Volume :
118
Issue :
1
Database :
Complementary Index
Journal :
Journal of Chemical Physics
Publication Type :
Academic Journal
Accession number :
8687041
Full Text :
https://doi.org/10.1063/1.1523897