Bonding of H in O vacancies of ZnO
Abstract
We investigate the bonding of H in O vacancies in ZnO using density functional calculations. We find that H is anionic and does not form multicenter bonds with Zn in this compound.
- Authors:
-
- ORNL
- Publication Date:
- Research Org.:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA)
- OSTI Identifier:
- 931778
- DOE Contract Number:
- DE-AC05-00OR22725
- Resource Type:
- Journal Article
- Journal Name:
- Physical Review B
- Additional Journal Information:
- Journal Volume: 75; Journal Issue: 24; Journal ID: ISSN 0163-1829
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 08 HYDROGEN; BONDING; FUNCTIONALS; VACANCIES; HYDROGEN; ZINC OXIDES
Citation Formats
Takenaka, Hiroyuki, and Singh, David J. Bonding of H in O vacancies of ZnO. United States: N. p., 2007.
Web. doi:10.1103/PhysRevB.75.241102.
Takenaka, Hiroyuki, & Singh, David J. Bonding of H in O vacancies of ZnO. United States. https://doi.org/10.1103/PhysRevB.75.241102
Takenaka, Hiroyuki, and Singh, David J. 2007.
"Bonding of H in O vacancies of ZnO". United States. https://doi.org/10.1103/PhysRevB.75.241102.
@article{osti_931778,
title = {Bonding of H in O vacancies of ZnO},
author = {Takenaka, Hiroyuki and Singh, David J},
abstractNote = {We investigate the bonding of H in O vacancies in ZnO using density functional calculations. We find that H is anionic and does not form multicenter bonds with Zn in this compound.},
doi = {10.1103/PhysRevB.75.241102},
url = {https://www.osti.gov/biblio/931778},
journal = {Physical Review B},
issn = {0163-1829},
number = 24,
volume = 75,
place = {United States},
year = {Mon Jan 01 00:00:00 EST 2007},
month = {Mon Jan 01 00:00:00 EST 2007}
}
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