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

被引：101

作者：

Catlow, C. Richard A. ^{[1
]}

French, Samuel A. ^{[1
]}

Sokol, Alexey A. ^{[1
]}

Al-Sunaidi, Abdullah A. ^{[2
]}

Woodley, Scott M. ^{[1
]}

机构：

[1] UCL, Dept Chem, London WC1E 6BT, England

[2] King Fahd Univ Petr & Minerals, Dept Phys, Dhahran 31261, Saudi Arabia

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 2008年 / 29卷 / 13期

基金：

英国工程与自然科学研究理事会;

关键词：

zinc oxide; catalysis; nano chemistry; defects; phase transitions;

D O I：

10.1002/jcc.21051

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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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页码：2234 / 2249

页数：16

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