Molecular clusters in gaseous and liquid AlCl3

Akdeniz Z., Oenem Z. , Ruberto R., Pastore G., Tosi M. P.

PHYSICS AND CHEMISTRY OF LIQUIDS, vol.46, no.1, pp.1-8, 2008 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 46 Issue: 1
  • Publication Date: 2008
  • Doi Number: 10.1080/00319100701658332
  • Title of Journal : PHYSICS AND CHEMISTRY OF LIQUIDS
  • Page Numbers: pp.1-8

Abstract

Motivated by results on molecular clusters formed from octahedral connectivity in NbF5 and by simulation and neutron diffraction studies of liquid AlCl3 and related materials, we discuss the gaseous n-mers of AlCl3 built from corner-sharing or edge-sharing tetrahedra. We use an interionic force-law model to evaluate the energetics of these clusters and examine their relevance to liquid structure near freezing and at higher temperatures as determined by means of classical molecular-dynamics simulation.