Short-range order in liquid aluminum chloride: Ab initio molecular dynamics simulations and quantum-chemical calculations

Autor(en)

Allan East, Juergen Hafner

Abstrakt

We use ab initio molecular dynamics simulations based on density-functional theory and quantum-chemistry calculations on molecular clusters to examine the structure of liquid AlCl3. In the past, conflicting descriptions of the short-range-order in molten AlCl3, based on either edge-sharing dimers or corner-sharing oligomers, have been proposed. This liquid also poses a simulation challenge, due to the possibility of ring-like trimers which can be metastable on the order of >10 ps. Simulations which begin with monomers, either random or ordered, appear to be able to produce proper ratios of ring-trimer to dimer-plus-tail molecular structures without the need to achieve long-time scale chemical equilibrium. Single-molecule calculations lend further support to the conclusion that the liquid is composed largely of edge-sharing dimers.

Organisation(en)

Computergestützte Materialphysik

Externe Organisation(en)

The University of Regina

Journal

The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical

Band

111

Seiten

5316-5321

Anzahl der Seiten

6

ISSN

1520-6106

DOI

https://doi.org/10.1021/jp070517y

Publikationsdatum

2007

Peer-reviewed

Ja

ÖFOS 2012

1030 Physik, Astronomie

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/c74a4200-1ff7-4086-b044-046bc6b6dc34