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Title: 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:
 [1];  [1]
  1. 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
Resource Relation:
Journal Name: Physical Review B; Journal Volume: 75; Journal Issue: 24
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. doi:10.1103/PhysRevB.75.241102.
Takenaka, Hiroyuki, and Singh, David J. Mon . "Bonding of H in O vacancies of ZnO". United States. doi: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},
journal = {Physical Review B},
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}
}