Structure and dynamics of organic molecules in a sodalite matrix

A combined molecular modeling and RIETVELD refinement approach

authored by

A. M. Schneider, P. Behrens

Abstract

The framework geometry of different silica sodalites was determined by means of powder X-ray RIETVELD refinement. The results were used to create starting models for molecular and structural modeling. The structure of trioxane silica sodalite is known from single crystal structure refinement and was used to test the reliability of the employed forcefield. According to these results, structural properties and dynamical behaviour of two other sodalites where less experimental information is available, were modeled.

External Organisation(s)

University of Konstanz
Ludwig-Maximilians-Universität München (LMU)

Type

Article

Journal

Materials Science Forum

Volume

228-231

Pages

813-818

No. of pages

6

ISSN

0255-5476

Publication date

12.1996

Publication status

Published

Peer reviewed

Yes

ASJC Scopus subject areas

General Materials Science, Condensed Matter Physics, Mechanics of Materials, Mechanical Engineering