Molecular dynamics simulation of the vanadium pentoxide gel host

被引：8

作者：

Linde, J

Thomas, JO

机构：

[1] Institute of Chemistry, Uppsala University, Box 531, S-751 21, Uppsala

来源：

SOLID STATE IONICS | 1996年 / 85卷 / 1-4期

关键词：

vanadium pentoxide; molecular dynamics; sol-gel synthesis;

D O I：

10.1016/0167-2738(96)00034-3

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 [物理化学]; 081704 [应用化学];

摘要：

A model for subsequent use in molecular dynamics simulation of the V2O5 gel host is derived by reproducing the observed crystal structure. The band-like gel structure is then mimicked through a strategy whereby space is introduced between the layers of corner- and edge-sharing VO5 pyramids; the extent of these layers is then delimited in a second direction. Structural and dynamic properties of this somewhat simplistic gel model are analyzed.

引用

页码：1 / 7

页数：7

共 16 条

[1]

CLARKE JHR, 1994, COMPUTER SIMULATION, P46

[2]

STRUCTURAL MODELING OF VANADIUM PENTOXIDE [J].