Distribution of tetrahedral and octahedral Al sites in gamma alumina
Distribution of tetrahedral and octahedral Al sites in gamma alumina
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DOI：
10.1016/s0009-2614(96)01492-3
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发表时间：
1997-02-14
影响因子：
2.8
通讯作者：
Klinowski, J
中科院分区：
文献类型：
--
作者：
Lee, MH;Cheng, CF;Klinowski, J
对γ-Al_2O_3的实验和计算研究表明，70 +/-2%的Al离子占据面心立方氧结构中的八面体间隙位，其余为四面体间隙位.实验数据来自Al-27 MAS NMR和9个超晶格结构的从头算量子力学能计算的理论结果，分析以提取各种参数，然后将其送入γ-Al 2 O3结构的Monte Carlo模拟。该模拟为结构紊乱的原因提供了新的线索。
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.