Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 29, Issue 13, Pages 2234-2249Publisher
WILEY
DOI: 10.1002/jcc.21051
Keywords
zinc oxide; catalysis; nano chemistry; defects; phase transitions
Categories
Funding
- EPSRC [D504972]
- Engineering and Physical Sciences Research Council [EP/D504872/1, GR/R97207/01] Funding Source: researchfish
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Computational techniques have been applied to study a broad range of chemical and physical properties of zinc oxide. Both interatomic-potential and density functional theory methods are used to investigate structural, thermodynamic, surface. and defect properties. We survey the structures and energies of nano-particulate zinc oxide. (C) 2008 Wiley Periodicals, Inc.
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