Charge Dependence of Temperature-Driven Phase Transitions of Molecular Nanoclusters: Molecular Dynamics Simulation

Details Charge Dependence of Temperature-Driven Phase Transitions of Molecular Nanoclusters: Molecular Dynamics Simulation Charge Dependence of Temperature-Driven Phase Transitions of Molecular Nanoclusters: Molecular Dynamics Simulation

2002-03-18

arxiv.org/abs/physics/0203055v1

Comp. Phys. Comm. 147/1-2 (2002) 238

Physics

Atomic and Molecular Clusters

4 pages, 8 figures; presented at the conference on computational physics, Aachen (2001) accepted for publication in Comp.Phys.

Scientific paper

10.1016/S0010-4655(02)00254-0

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 metastable solid states disappear. The increased repulsive interaction maintains the order in molecular systems at higher temperatures.

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