Zinc oxide: A case study in contemporary computational solid state chemistry.

J Comput Chem

Department of Chemistry, University College London, 3rd Floor, Kathleen Lonsdale Building, Gower Street, London WC1E 6BT, United Kingdom.

Published: October 2008

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.

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http://dx.doi.org/10.1002/jcc.21051DOI Listing

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