两个C60分子的二聚和融合
Dimerization and Fusion of two C60 Molecules
摘要：
我们研究了C60分子的二聚和融合，形成各种C60二聚体时，对彼此推在几个分子间的距离。我们研究了这种二聚化的C60分子的稳定性的基础上提供的分子内相互作用的结合强度。Tersoff势被认为很好地代表了分子内相互作用，已用于计算这些分离距离和分子所有可能取向的势能。我们观察到，几个最低能量的配置存在于不同的C60分子之间的距离。我们的计算表明，除了哑铃结构，许多有趣的复合物相，也导致，如熔融，花生和碳纳米管的几何形状（5，5）和（10，0）的某些特定长度。
英文摘要：
We investigate the dimerization and fusion of C60 molecules to form various C60 dimers when pushed against each other at several inter-molecular distances. We study the stability of this dimerized C60 molecule based on its binding strength provided by intramolecular interactions. Tersoff potential, which is considered to represent intramolecular interactions well, has been used to calculate potential energy at these distances of separation and for all possible orientations of the molecules. We observe that several minimum energy configurations exist at various distances between the C60 molecules. Our calculation shows that apart from the dumbbell structures, many interesting composite phases also result, such as fused, peanut and carbon nanotubes of geometry (5,5) and (10,0) of certain specific length.
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