MOLECULAR-DYNAMICS STUDIES OF ZNAL2O4 SPINEL

Citation
Lj. Alvarez et al., MOLECULAR-DYNAMICS STUDIES OF ZNAL2O4 SPINEL, Catalysis letters, 22(4), 1993, pp. 361-372
Citations number
14
Language
INGLESE
art.tipo
Article
Categorie Soggetti
Chemistry Physical
Journal title
ISSN journal
1011-372X
Volume
22
Issue
4
Year of publication
1993
Pages
361 - 372
Database
ISI
SICI code
1011-372X(1993)22:4<361:MSOZS>2.0.ZU;2-8
Abstract
Molecular dynamics simulations of ZnAl2O4 spinel have been carried out at 300 and 800 K. Comparison with experimental data shows that at low temperature the most favorable configuration is that of a mixed spine l. As temperature increases the structural transformation becomes more evident. A detailed interpretation of the experimental vibrational sp ectrum and radial distribution functions is obtained.