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    题名: Distribution of tetrahedral and octahedral A1 sites in gamma alumina
    作者: 李明憲;Lee, M. H.;Cheng, C. F.;Heine, V.;Klinowski, J.
    贡献者: 淡江大學物理學系
    日期: 1997-02-14
    上传时间: 2009-12-31 10:54:23 (UTC+8)
    出版者: Elsevier
    摘要: Experimental and computational studies of γ-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 27Al 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 γ-Al2O3 structure. The simulation throws new light on the reasons for the structural disorder.
    關聯: Chemical Physics Letters 265(6), pp.673-676
    DOI: 10.1016/S0009-2614(96)01492-3
    显示于类别:[物理學系暨研究所] 期刊論文

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