富勒烯生成模拟中的退火策略
Annealing Strategies in the Simulation of Fullerene Formation
摘要：
我们采用经典的分子动力学和Brenner势研究了热碳气体中类富勒烯结构的形成。特别是我们研究了不同退火策略对富勒烯产率的影响，其特征在于配位数和多边形数的分布。它将被证明，富勒烯产量强烈依赖于退火策略。此外，我们观察到多边形的形成和三个原子包围的原子数之间的密切关系。
英文摘要：
We investigate the formation of fullerene-like structures from hot Carbon gas using classical molecular dynamics, employing Brenner's potential. In particular we examine the influence of different annealing strategies on fullerene yield, which is characterized by the distribution of coordination numbers and polygon numbers. It will be shown that the fullerene yield strongly depends on the annealing strategy. Furthermore, we observe a close relation between polygon formation and the number of atoms surrounded by three atoms.
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