Structure and dynamics of organic molecules in a sodalite matrix

A combined molecular modeling and RIETVELD refinement approach

verfasst von

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.

Externe Organisation(en)

Universität Konstanz
Ludwig-Maximilians-Universität München (LMU)

Typ

Artikel

Journal

Materials Science Forum

Band

228-231

Seiten

813-818

Anzahl der Seiten

6

ISSN

0255-5476

Publikationsdatum

12.1996

Publikationsstatus

Veröffentlicht

Peer-reviewed

Ja

ASJC Scopus Sachgebiete

Allgemeine Materialwissenschaften, Physik der kondensierten Materie, Werkstoffmechanik, Maschinenbau