Cubic and hexagonal symmetries in LiCl nanoclusters
Department of Chemistry and Biochemistry, CCMM, Faculty of Sciences, University of Lisboa, Campo Grande, Bloco C8, 1749-016 Lisboa, Portugal
Corresponding author: a email@example.com
Revised: 23 February 2007
Published online: 4 May 2007
Cubic and hexagonal symmetries are observed in molecular dynamics simulations of lithium chloride unconstrained nanoclusters, using the Born-Mayer-Huggins (BMH) potential model. Phase changes between the two solid phases, and solid-liquid coexistences, are studied for LiCl clusters with a number of ions ranging from 1000 to 5292. A stability analysis of the clusters and bulk systems, at 0K, is presented, using the BMH and the Michielsen-Woerlee-Graaf (MWG) potential models. The cubic structure from the BMH model is slightly more stable than the hexagonal one for cluster sizes between 1000 and ~10 000 ions. For higher cluster sizes and bulk LiCl the opposite is true. Moreover, at 0K, the bulk cubic phase from the MWG potential is significantly more stable than the hexagonal one. Thus, the BMH potential model seems unrealistic for large clusters and the bulk as far as a comparison with experiment is concerned. Finally, a fairly good correlation of the simulation results is obtained by means of a theoretical model recently reported by us.
PACS: 61.46.+w – Nanoscale materials / 64.70.Nd – Structural transitions in nanoscale materials / 64.70.Kb – Solid-solid transitions
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2007