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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >C_(60) Buckminsterfullerene High Yields Unraveled
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C_(60) Buckminsterfullerene High Yields Unraveled

机译：C_（60）Buckminsterfullerene高产

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Recently He, Morokuma, and collaborators have carried out a series of quantum chemical molecular dynamics simulations of carbon clustering. The results of these computer experiments are that carbon clusters of size greater than 60 atoms are rapidly formed, anneal to giant fullerenes, and then these fullerenes shrink. The simulation could not be carried to long enough times for the shrinking to reach C_(60), but they propose reasonably that this shrinking process ultimately forms buckminsterfullerene. However, these simulations do not reveal the force driving the shrinking process. Here, this driving force for shrinking is found to be reactions in which C2 is swapped between fullerenes. The key element is that for typical fullerenes the equilibrium constants for such C2 interchanges are near unity, resulting in expansion of the breadth of the fullerene distribution in an annealing process. When fullerenes of 60 or 70 atoms are populated by shrinking, they fall into the local energy minimum of buckminsterfullerene or D_(5h) C_(70). This simple mechanism accounts for the high yields (>20%) of buckminsterfullerene that can be achieved in pure carbon systems.
机译：最近，He，Morokuma和合作者进行了一系列碳簇的量子化学分子动力学模拟。这些计算机实验的结果是，迅速形成尺寸大于60个原子的碳簇，退火成巨型富勒烯，然后这些富勒烯收缩。不能将模拟进行足够长的时间以使收缩达到C_（60），但是他们合理地认为该收缩过程最终形成了buckminsterfullerene。但是，这些模拟并未揭示驱动收缩过程的力。在此，发现该收缩的驱动力是在富勒烯之间交换C 2的反应。关键因素是，对于典型的富勒烯，此类C2交换的平衡常数接近于1，从而导致退火过程中富勒烯分布的宽度扩大。当通过收缩填充60或70个原子的富勒烯时，它们落入buckminsterfullerene或D_（5h）C_（70）的局部最低能量。这种简单的机制说明了在纯碳系统中可以实现的高收率的buckminsterfullerene（> 20％）。

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