C60 + C60分子键合的重新审视和扩展
C60+C60 molecular bonding revisited and expanded
摘要：
提出了富勒烯C60的几种二聚产物，并利用色散增强的量子化学DFT模型进行了详细的表征。我们重新分析和扩大显着已知的二聚体的数量从12到41。许多新的键合方案是通过使用AutoMeKin分析超过2纳秒的高能分子动力学半经验轨迹发现的，AutoMeKin是一种以前用于计算小得多的分子的反应性的方法。为了完整起见，这是由不同的几何考虑建造的结构补充。此外，自旋极化被明确认为产生12个新的键合方案与磁性基态。结果进行了全面的分析和讨论的背景下，尚未解释的三维富勒烯结构和最近的富勒烯二维系统。
英文摘要：
Several dimerization products of fullerene C60 are presented and thoroughly characterized with a quantum chemical DFT model augmented by dispersion. We reanalyze and expand significantly the number of known dimers from 12 to 41. Many of the novel bonding schemes were found by analyzing more than 2 nanoseconds of high energy molecular dynamics semiempirical trajectories with AutoMeKin, a methodology previously used to compute the reactivity of much smaller molecules. For completeness, this was supplemented by structures built by different geometric considerations. Also, spin-polarization was explicitly considered yielding 12 new bonding schemes with magnetic ground states. The results are comprehensively analyzed and discussed in the context of yet to be explained 3D fullerene structures and recent fullerene 2D systems.
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