Distribution of tetrahedral and octahedral Al sites in gamma alumina

被引:164
作者
Lee, MH
Cheng, CF
Heine, V
Klinowski, J
机构
[1] UNIV CAMBRIDGE,CAVENDISH LAB,CAMBRIDGE CB3 0HE,ENGLAND
[2] UNIV CAMBRIDGE,DEPT CHEM,CAMBRIDGE CB2 1EW,ENGLAND
关键词
D O I
10.1016/S0009-2614(96)01492-3
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Experimental and computational studies of gamma-Al2O3 show that 70 +/- 2% of Al ions occupy octahedral interstitial sites in the fcc oxygen structure, and the rest tetrahedral sites. The experimental data come from Al-27 MAS NMR and the theoretical results from ab initio quantum mechanical energy calculations for nine superlattice structures, analysed to extract various parameters which were then fed into a Monte Carlo simulation of the gamma-Al2O3 structure. The simulation throws new light on the reasons for the structural disorder.
引用
收藏
页码:673 / 676
页数:4
相关论文
共 21 条
  • [11] AB-INITIO CALCULATIONS ON (OH)4 DEFECTS IN ALPHA-QUARTZ
    LIN, JS
    PAYNE, MC
    HEINE, V
    MCCONNELL, JDC
    [J]. PHYSICS AND CHEMISTRY OF MINERALS, 1994, 21 (03) : 150 - 155
  • [12] First-principles molecular dynamics simulation of water dissociation on TiO2(110)
    Lindan, PJD
    Harrison, NM
    Holender, JM
    Gillan, MJ
    [J]. CHEMICAL PHYSICS LETTERS, 1996, 261 (03) : 246 - 252
  • [13] SELECTIVE AND NON-SELECTIVE NMR EXCITATION OF QUADRUPOLAR NUCLEI IN THE SOLID-STATE
    MAN, PP
    KLINOWSKI, J
    TROKINER, A
    ZANNI, H
    PAPON, P
    [J]. CHEMICAL PHYSICS LETTERS, 1988, 151 (1-2) : 143 - 150
  • [14] First principles simulation of grain boundary sliding
    Molteni, C
    Francis, GP
    Payne, MC
    Heine, V
    [J]. PHYSICAL REVIEW LETTERS, 1996, 76 (08) : 1284 - 1287
  • [15] ITERATIVE MINIMIZATION TECHNIQUES FOR ABINITIO TOTAL-ENERGY CALCULATIONS - MOLECULAR-DYNAMICS AND CONJUGATE GRADIENTS
    PAYNE, MC
    TETER, MP
    ALLAN, DC
    ARIAS, TA
    JOANNOPOULOS, JD
    [J]. REVIEWS OF MODERN PHYSICS, 1992, 64 (04) : 1045 - 1097
  • [16] SELF-INTERACTION CORRECTION TO DENSITY-FUNCTIONAL APPROXIMATIONS FOR MANY-ELECTRON SYSTEMS
    PERDEW, JP
    ZUNGER, A
    [J]. PHYSICAL REVIEW B, 1981, 23 (10): : 5048 - 5079
  • [17] HIGH-RESOLUTION TRANSMISSION ELECTRON-MICROSCOPIC (HRTEM) DETERMINATION OF THE PREFERENTIALLY EXPOSED FACES ON GAMMA-AL2O3 AND ETA-AL2O3
    RELLER, A
    COCKE, DL
    [J]. CATALYSIS LETTERS, 1989, 2 (02) : 91 - 95
  • [18] QUANTITATIVE HIGH-RESOLUTION AL-27 NMR - TETRAHEDRAL NONFRAMEWORK ALUMINUM IN HYDROTHERMALLY TREATED ZEOLITES
    SAMOSON, A
    LIPPMAA, E
    ENGELHARDT, G
    LOHSE, U
    JERSCHKEWITZ, HG
    [J]. CHEMICAL PHYSICS LETTERS, 1987, 134 (06) : 589 - 592
  • [19] Mechanism of tritium diffusion in lithium oxide
    Shah, R
    DeVita, A
    Heine, V
    Payne, MC
    [J]. PHYSICAL REVIEW B, 1996, 53 (13): : 8257 - 8261
  • [20] Understanding the catalytic behavior of zeolites: A first-principles study of the adsorption of methanol
    Shah, R
    Payne, MC
    Lee, MH
    Gale, JD
    [J]. SCIENCE, 1996, 271 (5254) : 1395 - 1397