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

C. Richard A. Catlow; Samuel A. French; Alexey A. Sokol; Abdullah A. Al-Sunaidi; Scott M. Woodley

doi:10.1002/jcc.21051

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

C. Richard A. Catlow
, Samuel A. French
, Alexey A. Sokol
, Abdullah A. Al-Sunaidi
, Scott M. Woodley

Department of Physics

Research output: Contribution to journal › Article › peer-review

107 Scopus citations

Abstract

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.

Original language	English
Pages (from-to)	2234-2249
Number of pages	16
Journal	Journal of Computational Chemistry
Volume	29
Issue number	13
DOIs	https://doi.org/10.1002/jcc.21051
State	Published - Oct 2008

Keywords

Catalysis
Defects
Nano chemistry
Phase transitions
Zinc oxide

ASJC Scopus subject areas

General Chemistry
Computational Mathematics

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10.1002/jcc.21051

Cite this

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title = "Zinc oxide: A case study in contemporary computational solid state chemistry",

abstract = "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.",

keywords = "Catalysis, Defects, Nano chemistry, Phase transitions, Zinc oxide",

author = "Catlow, \{C. Richard A.\} and French, \{Samuel A.\} and Sokol, \{Alexey A.\} and Al-Sunaidi, \{Abdullah A.\} and Woodley, \{Scott M.\}",

year = "2008",

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T2 - A case study in contemporary computational solid state chemistry

AU - Catlow, C. Richard A.

AU - French, Samuel A.

AU - Sokol, Alexey A.

AU - Al-Sunaidi, Abdullah A.

AU - Woodley, Scott M.

PY - 2008/10

Y1 - 2008/10

N2 - 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.

AB - 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.

KW - Catalysis

KW - Defects

KW - Nano chemistry

KW - Phase transitions

KW - Zinc oxide

UR - https://www.scopus.com/pages/publications/50149111093

U2 - 10.1002/jcc.21051

DO - 10.1002/jcc.21051

M3 - Article

AN - SCOPUS:50149111093

SN - 0192-8651

VL - 29

SP - 2234

EP - 2249

JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

IS - 13

ER -

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

Abstract

Keywords

ASJC Scopus subject areas

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