MOLECULAR-DYNAMICS SIMULATION OF THE VANADIUM PENTOXIDE GEL HOST

Authors
LINDE J THOMAS JO
Citation
J. Linde et Jo. Thomas, MOLECULAR-DYNAMICS SIMULATION OF THE VANADIUM PENTOXIDE GEL HOST, Solid state ionics, 85(1-4), 1996, pp. 1-7
Citations number
16
Categorie Soggetti
Physics, Condensed Matter","Chemistry Physical
Journal title
Solid state ionics → ACNP
ISSN journal
01672738
Volume
85
Issue
1-4
Year of publication
1996
Pages
1 - 7
Database
ISI
SICI code
0167-2738(1996)85:1-4<1:MSOTVP>2.0.ZU;2-2
Abstract
A model for subsequent use in molecular dynamics simulation of the V2O 5 gel host is derived by reproducing the observed crystal structure. T he band-like gel structure is then mimicked through a strategy whereby space is introduced between the layers of corner- and edge-sharing VO 5 pyramids; the extent of these layers is then delimited in a second d irection. Structural and dynamic properties of this somewhat simplisti c gel model are analyzed.