STRUCTURAL MODELING OF VANADIUM PENTOXIDE

被引：23

作者：

DIETRICH, A

CATLOW, CRA

MAIGRET, B

机构：

[1] UCL ROYAL INST GREAT BRITAIN, LONDON WIX 4BS, ENGLAND

[2] UNIV NANCY 1, CHIM THEOR LAB, CNRS, URA 510, F-54506 VANDOEUVRE LES NANCY, FRANCE

来源：

MOLECULAR SIMULATION | 1993年 / 11卷 / 05期

关键词：

POTENTIAL MODEL; ATOMISTIC SIMULATION; VANADIUM PENTOXIDE; IONIC POLARIZATION;

D O I：

10.1080/08927029308022513

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：

Computational techniques, based on the minimization of the crystal energy with respect to atomic coordinates, are shown to predict correctly the complexity of the V2O5 crystal structure. Two main types of potential are derived, both fitted to the experimentally determined structure. One is based on integral ionic charges, the other uses partial charges. In all cases the deviations of the observed structures from the ideal model based on regular VO6 octahedra is correctly reproduced by the energy-minimization techniques. We also qualitatively reproduce some of the important macroscogic properties of this material.

引用

页码：251 / +

共 43 条

[1] VIBRATIONAL-SPECTRA AND VALENCE FORCE-FIELD OF CRYSTALLINE V2O5 [J].