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

被引：100
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
  • [1] ATOMIC DISPLACEMENT, ANHARMONIC THERMAL VIBRATION, EXPANSIVITY AND PYROELECTRIC COEFFICIENT THERMAL DEPENDENCES IN ZNO
    ALBERTSSON, J
    ABRAHAMS, SC
    KVICK, A
    [J]. ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1989, 45 : 34 - 40
  • [2] Schottky defect formation energy in MgO calculated by diffusion Monte Carlo -: art. no. 220101
    Alfè, D
    Gillan, MJ
    [J]. PHYSICAL REVIEW B, 2005, 71 (22)
  • [3] ALSUNAIDI A, J PHYS CHEM C UNPUB
  • [4] Infrared dielectric functions and phonon modes of high-quality ZnO films
    Ashkenov, N
    Mbenkum, BN
    Bundesmann, C
    Riede, V
    Lorenz, M
    Spemann, D
    Kaidashev, EM
    Kasic, A
    Schubert, M
    Grundmann, M
    Wagner, G
    Neumann, H
    Darakchieva, V
    Arwin, H
    Monemar, B
    [J]. JOURNAL OF APPLIED PHYSICS, 2003, 93 (01) : 126 - 133
  • [5] Growth and characterization of hypothetical zinc-blende ZnO films on GaAs(001) substrates with ZnS buffer layers
    Ashrafi, ABMA
    Ueta, A
    Avramescu, A
    Kumano, H
    Suemune, I
    Ok, YW
    Seong, TY
    [J]. APPLIED PHYSICS LETTERS, 2000, 76 (05) : 550 - 552
  • [6] NEW HIGH-PRESSURE POLYMORPH OF ZINC OXIDE
    BATES, CH
    ROY, R
    WHITE, WB
    [J]. SCIENCE, 1962, 137 (3534) : 993 - &
  • [7] Density-functional thermochemistry .5. Systematic optimization of exchange-correlation functionals
    Becke, AD
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1997, 107 (20) : 8554 - 8560
  • [8] Theoretical study of ZnO (10(1)over-bar-0) and Cu/ZnO (10(1)over-bar-0) surfaces
    Beltrán, A
    Andrés, J
    Calatayud, M
    Martins, JBL
    [J]. CHEMICAL PHYSICS LETTERS, 2001, 338 (4-6) : 224 - 230
  • [9] Spontaneous polarization and piezoelectric constants of III-V nitrides
    Bernardini, F
    Fiorentini, V
    Vanderbilt, D
    [J]. PHYSICAL REVIEW B, 1997, 56 (16): : 10024 - 10027
  • [10] Transition path for the B3⇆B1 phase transformation in semiconductors
    Blanco, MA
    Recio, JM
    Costales, A
    Pandey, R
    [J]. PHYSICAL REVIEW B, 2000, 62 (16) : R10599 - R10602
12345678910