Abstract:

Phase transitions (liquid-solid, solid-solid) triggered by temperature changes are studied in free nanosized clusters of $TeF_6$ ($SF_6$) with different negative charges assigned to the fluorine atoms. Molecular Dynamics simulations at constant energy show that the charge increase from $q_F$=0.1$e$ to $q_F$=0.25$e$ shifts the melting temperature towards higher values and some of the meta-stable solid states disappear. The increased repulsive interaction maintains the order in molecular systems at higher temperatures.

Molecular Dynamics quenching phase transition 36.40Ei 64.70Kb 61.50-f