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Pressure induced transformations in condensed and molecular phases of C_(60)

机译:C_凝聚相和分子相中的压力诱导转化(60)

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摘要

Solid C_(60) is known to undergo dimerization under suitable conditions of temperature and pressure. We use a potential model (6-exponential potential) to study the changes leading to the formation of various dimers by hydrostatic pressure on C_(60) solid at elevated temperatures. We have earlier shown, using Tersoff and Brenner potentials, that a system of two bucky-balls can form a dimer by bonding in different ways, when they start with different orientations at close distances. Based on this, we suggest the required preconditions (P-T curve) for the formation of different dimers from the pristine solid. Stability of the bucky-ball under internal or external pressure has also been studied using Tersoff and Brenner potentials. These two potentials have been compared for their applicability under high pressure conditions as well as for dimerization. We have also estimated the bulk modulus of the bucky-ball at several pressures (under which the molecule remains stable). The values of bulk modulus agree closely with those reported in earlier calculations around zero pressure. When the pressure inside the bucky-ball exceeds 116 GPa, it is seen to break open. This is in close agreement with the findings of molecular dynamics calculations.
机译:已知固体C_(60)在合适的温度和压力条件下进行二聚化。我们使用势模型(6指数势)来研究在高温下静水压力对C_(60)固体形成各种二聚体的变化。我们之前已经证明,使用 Tersoff 和 Brenner 势,当两个巴基球在近距离以不同方向开始时,它们可以通过以不同的方式键合形成二聚体。基于此,我们提出了从原始固体形成不同二聚体所需的前提条件(P-T曲线)。巴基球在内部或外部压力下的稳定性也已使用 Tersoff 和 Brenner 势进行了研究。已经比较了这两种电位在高压条件下的适用性和二聚化。我们还估计了巴基球在几个压力下的体积模量(在此压力下分子保持稳定)。体积模量的值与早期计算中报告的零压力值非常吻合。当巴基球内部的压力超过 116 GPa 时,它就会破裂。这与分子动力学计算的结果非常吻合。

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