Short-range order in liquid aluminum chloride: Ab initio molecular dynamics simulations and quantum-chemical calculations
- Author(s)
- Allan East, Juergen Hafner
- Abstract
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(s)
- Computational Materials Physics
- External organisation(s)
- The University of Regina
- Journal
- The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical
- Volume
- 111
- Pages
- 5316-5321
- No. of pages
- 6
- ISSN
- 1520-6106
- DOI
- https://doi.org/10.1021/jp070517y
- Publication date
- 2007
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 1030 Physics, Astronomy
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/c74a4200-1ff7-4086-b044-046bc6b6dc34