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.

引用

收藏

页码：2234 / 2249

页数：16

相关论文

共 104 条

[31] Novel stabilization mechanism on polar surfaces: ZnO(0001)-Zn [J].

Dulub, O ;

Diebold, U ;

Kresse, G .

PHYSICAL REVIEW LETTERS, 2003, 90 (01) :4-016102

[32] STM study of the geometric and electronic structure of ZnO(0001)-Zn, (000(1)over-bar)-O, (10(1)over-bar0), and (11(2)over-bar0) surfaces [J].

Dulub, O ;

Boatner, LA ;

Diebold, U .

SURFACE SCIENCE, 2002, 519 (03) :201-217

[33] Analytic bond-order potential for atomistic simulations of zinc oxide [J].

Erhart, Paul ;

Juslin, Niklas ;

Goy, Oliver ;

Nordlund, Kai ;

Mueller, Ralf ;

Albe, Karsten .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2006, 18 (29) :6585-6605

[34] Ab initio cluster calculations on the electronic structure of oxygen vacancies at the polar ZnO(0001) surface and on the adsorption of H2, CO, and CO2 at these sites [J].

Fink, K .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2006, 8 (13) :1482-1489

[35] Ab initio cluster calculations for the absorption energies of F and F+ centers in bulk ZnO [J].

Fink, K .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2005, 7 (16) :2999-3004

[36] Identification and characterization of active sites and their catalytic processes - the Cu/ZnO methanol catalyst [J].

French, SA ;

Sokol, AA ;

Bromley, ST ;

Catlow, CRA ;

Sherwood, P .

TOPICS IN CATALYSIS, 2003, 24 (1-4) :161-172

[37] Assignment of the complex vibrational spectra of the hydrogenated ZnO polar surfaces using QM/MM embedding [J].

French, SA ;

Sokol, AA ;

Bromley, ST ;

Catlow, CRA ;

Rogers, SC ;

Sherwood, P .

JOURNAL OF CHEMICAL PHYSICS, 2003, 118 (01) :317-320

[38]

French SA, 2001, ANGEW CHEM INT EDIT, V40, P4437, DOI 10.1002/1521-3773(20011203)40:23<4437::AID-ANIE4437>3.0.CO

[39]

2-L

[40] The growth of copper clusters over ZnO: The competition between planar and polyhedral clusters [J].

French, Samuel A. ;

Sokol, Alexey A. ;

Catlow, C. Richard A. ;

Sherwood, Paul .

JOURNAL OF PHYSICAL CHEMISTRY C, 2008, 112 (19) :7420-7430

← 1 2 3 4 5 6 7 8 9 10 →