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Zinc oxide: A case study in contemporary computational solid state chemistry
Author(s) -
Catlow C. Richard A.,
French Samuel A.,
Sokol Alexey A.,
AlSunaidi Abdullah A.,
Woodley Scott M.
Publication year - 2008
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21051
Subject(s) - zinc , density functional theory , oxide , computational chemistry , range (aeronautics) , interatomic potential , chemistry , materials science , chemical physics , nanotechnology , molecular dynamics , organic chemistry , composite material
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. © 2008 Wiley Periodicals, Inc. J Comput Chem 2008