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Modelling of C_2 addition route to the formation of C_(60)

机译：建立C_（60）的C_2加成途径的建模

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To understand the phenomenon of fullerene growth during its synthesis, an attempt is made to model a minimum energy growth route using a semi-empirical quantum mechanics code. C_2 addition leading to C_(60) was modelled and three main routes, i.e. cyclic ring growth, pentagon and fullerene road, were studied. The growth starts with linear chains and, at n = 10, ring structures begins to dominate. The rings continue to grow and, at some point n > 30, they transform into close-cage fullerenes and the growth is shown to progress by the fullerene road until C_(60) is formed. The computer simulations predict a transition from a C_(38) ring to fullerene. Other growth mechanisms could also occur in the energetic environment commonly encountered in fullerene synthesis, but our purpose was to identify a minimal energy route which is the most probable structure. Our results also indicate that, at n = 20, the corannulene structure is energetically more stable than the corresponding fullerene and graphene sheet, however a ring structure has lower energy among all the structures up to n <= 40. Additionally, we have also proved that the fullerene road is energetically more favoured than the pentagon road. The overall growth leading to cage closure for n = 60 may not occur by a single route but by a combination of more than one route.
机译：为了理解富勒烯在其合成过程中的生长现象，尝试使用半经验量子力学代码对最小能量增长路线进行建模。对导致C_（60）的C_2加成进行了建模，并研究了三个主要路线，即环生长，五边形和富勒烯路。生长从线性链开始，在n = 10时，环结构开始占主导地位。环继续增长，并且在n> 30的某个点上，它们转变为密闭的富勒烯，并显示通过富勒烯路增长直至C_（60）形成。计算机模拟预测了从C_（38）环到富勒烯的过渡。在富勒烯合成中通常遇到的高能环境中，也可能发生其他生长机制，但是我们的目的是确定最可能的结构的最小能量路线。我们的结果还表明，在n = 20时，Corannulene结构在能量上比相应的富勒烯和石墨烯片更稳定，但在n <= 40的所有结构中，环结构的能量较低。此外，我们还证明了富勒烯之路比五角形之路在动力上更受青睐。导致n = 60的笼子封闭的总体生长可能不会通过一条途径发生，而是通过多条途径的结合而发生。

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