Charge dependence of temperature-driven phase transitions of molecular nanoclusters: Molecular dynamics simulation Original Research Article

Phase transitions (liquid–solid, solid–solid) triggered by temperature changes are studied in free nanosized clusters of TeF6 (SF6) with different negative charges assigned to the fluorine atoms. Molecular dynamics simulations at constant energy show that the charge increase from qF=0.1e to qF=0.25e shifts the melting temperature towards higher values and some of the metastable solid states disappear. The increased repulsive interaction maintains the order in molecular systems at higher temperatures.