Molecular clusters in gaseous and liquid AlCl3

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.