STRUCTURE AND BONDING OF BULK AND SURFACE THETA-ALUMINA FROM PERIODIC HARTREE-FOCK CALCULATIONS

被引：25

作者：

BOROSY, AP ^{[1
]}

SILVI, B ^{[1
]}

ALLAVENA, M ^{[1
]}

NORTIER, P ^{[1
]}

机构：

[1] RHONE POULENC AUBERVILLIERS RES CTR,DEPT INORGAN SYNTH,F-93308 AUBERVILLIERS,FRANCE

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1994年 / 98卷 / 50期

关键词：

D O I：

10.1021/j100101a017

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：

The structure and bonding in theta-Al2O3 has been investigated at the ab initio level with the periodic Hartree-Fock method. The structure optimization reported is in very good agreement with the available crystallographic data. The energy of theta-Al2O3 is found to be 42 kJ mol(-1) higher than that of alpha-alumina. The bonding in theta-Al2O3 is discussed from the electron density and electron localization (ELF) functions. The structure is found to be ionic; the main differences between tetrahedral and octahedral sires are due to the polarization of the oxygen dianion. Estimates of cationic radii for tetracoordinated and hexacoordinated Al are found to be in good agreement with the recent compilation of Feth et al. (Feth, S.; Gibbs, G. V.; Boisen, M. B., Jr.; Myers, R. H. J. Phys. Chem, 1993, 97, 11445). The electron density and localization of the [100] and [010] surfaces are reported and compared to the bulk properties.

引用

页码：13189 / 13194

页数：6

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