温度驱动分子纳米团簇相变的电荷依赖性：分子动力学模拟
Charge Dependence of Temperature-Driven Phase Transitions of Molecular Nanoclusters: Molecular Dynamics Simulation
摘要：
研究了不同负电荷的TeF_6（SF_6）自由纳米团簇在温度变化下的相变（液-固、固-固）。恒定能量下的分子动力学模拟表明，电荷从qF =0.1 e增加到qF =0.25 e，熔化温度向高值移动，部分亚稳固态消失。在较高温度下，增加的排斥相互作用维持分子系统中的秩序。
英文摘要：
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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