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

来源：

CHEMICAL PHYSICS LETTERS | 1997年 / 265卷 / 06期

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

页码：673 / 676

页数：4

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