In this paper, the early evolution of fullerenes from 12 kinds of small carbon clusters is studied by using molecular dynamics method. The results show that the reaction mode is different in the initial stage although all the initial structures eventually form fullerenes. The simulations show that C₂ is a necessary reaction intermediate. The linear initial structures show self-cyclization phenomenon while the ringed initial structures show ring shrinkage phenomenon.

中文翻译：

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小碳簇在高温下聚结行为的分子动力学模拟

本文利用分子动力学方法研究了富勒烯从12种小碳簇中的早期演化。结果表明，尽管所有初始结构最终形成富勒烯，但反应模式在初始阶段均不同。模拟表明C ₂是必需的反应中间体。线性初始结构表现出自环化现象，而环状初始结构表现出环收缩现象。