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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收藏
页码：2234 / 2249
页数：16
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