Distribution of tetrahedral and octahedral A1 sites in gamma alumina

淡江大學機構典藏 > 理學院 > 物理學系暨研究所 > 期刊論文 > Item 987654321/27951

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Title:	Distribution of tetrahedral and octahedral A1 sites in gamma alumina
Authors:	李明憲;Lee, M. H.;Cheng, C. F.;Heine, V.;Klinowski, J.
Contributors:	淡江大學物理學系
Date:	1997-02-14
Issue Date:	2009-12-31 10:54:23 (UTC+8)
Publisher:	Elsevier
Abstract:	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.
Relation:	Chemical Physics Letters 265(6), pp.673-676
DOI:	10.1016/S0009-2614(96)01492-3
Appears in Collections:	[物理學系暨研究所] 期刊論文

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