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Title: Bonding of H in O vacancies of ZnO


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.

 [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:
DOE Contract Number:
Resource Type:
Journal Article
Resource Relation:
Journal Name: Physical Review B; Journal Volume: 75; Journal Issue: 24
Country of Publication:
United States

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.
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}
  • Cited by 1
  • Molecular complexes of H/sub 2/O, H/sub 2/O/sub 2/, CO, and CO/sub 2/ in solid O/sub 2/ have been prepared by a conventional matrix deposition method using an appropriate gas mixture. FTIR spectra and vibrational assignments of matrix-isolated H/sub 2/O dimer and trimer, H/sub 2/O.CO/sub 2/, H/sub 2/O.CO, H/sub 2/O.H/sub 2/O/sub 2/, and H/sub 2/O/sub 2/.nCO in solid O/sub 2/ are presented. Hydrogen bonds of the type O...H-O involving H/sub x/O/sub z/ species and C...H-O involving H/sub x/O/sub z/.nCO species are found except for H/sub 2/O.CO/sub 2/. In the H/sub 2/O.H/sub 2/O/sub 2/ complex, H/sub 2/O/sub 2/ is an electron acceptormore » (acid) and H/sub 2/O is an electron donar (base). The frequency shift of the O-H stretch in the electron acceptor molecule of the complex increases in order of H/sub 2/O.CO, H/sup 2/O/sub 2/.CO, (H/sub 2/O)/sub 2/, and H/sub 2/O.H/sub 2/O/sub 2/. 41 references, 6 figures, 6 tables.« less
  • Among oxide compounds with direct metal–metal bonding, the Y 5Mo 2O 12 (A 5B 2O 12) structural family of compounds has a particularly intriguing low-dimensional structure due to the presence of bioctahedral B 2O 10 dimers arranged in one-dimensional edge-sharing chains along the direction of the metal–metal bonds. Furthermore, these compounds can have a local magnetic moment due to the noninteger oxidation state (+4.5) of the transition metal, in contrast to the conspicuous lack of a local moment that is commonly observed when oxide compounds with direct metal–metal bonding have integer oxidation states resulting from the lifting of orbital degeneracymore » typically induced by the metal–metal bonding. Although a monoclinic C2/m structure has been previously proposed for Ln 5Mo 2O 12 (Ln = La–Lu and Y) members of this family based on prior single crystal diffraction data, it is found that this structural model misses many important structural features. On the basis of synchrotron powder diffraction data, it is shown in this paper that the C2/m monoclinic unit cell represents a superstructure relative to a previously unrecognized orthorhombic Immm subcell and that the superstructure derives from the ordering of interchangeable Mo 2O 10 and LaO 6 building blocks. The superstructure for this reason is typically highly faulted, as evidenced by the increased breadth of superstructure diffraction peaks associated with a coherence length of 1–2 nm in the c* direction. Finally, it is shown that oxygen vacancies can occur when Ln = La, producing an oxygen deficient stoichiometry of La 5Mo 2O 11.55 and an approximately 10-fold reduction in the number of unpaired electrons due to the reduction of the average Mo valence from +4.5 to +4.05, a result confirmed by magnetic susceptibility measurements. Finally, this represents the first observation of oxygen vacancies in this family of compounds and provides an important means of continuously tuning the magnetic interactions within the one-dimensional octahedral chains of this system.« less