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Ordered phases of encapsulated diamondoids into carbon nanotubes

机译：封装的类金刚石到碳纳米管的有序相

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Diamondoids are hydrogen-terminated nanosized diamond fragments that are present in petroleum crude oil at low concentrations. These fragments are found as oligomers of the smallest diamondoid, adamantane (C_(10)H _(16)). Due to their small size, diamondoids can be encapsulated into carbon nanotubes to form linear arrangements. We have investigated the encapsulation of diamondoids into single walled carbon nanotubes with diameters between 1.0 and 2.2 nm using fully atomistic simulations. We performed classical molecular dynamics and energy minimizations calculations to determine the most stable configurations. We observed molecular ordered phases (e.g. double, triple, 4-and 5-stranded helices) for the encapsulation of adamantane, diamantane, and dihydroxy diamantane. Our results also indicate that the functionalization of diamantane with hydroxyl groups can lead to an improvement on the molecular packing factor when compared to non-functionalized compounds. Comparisons to hard-sphere models revealed differences, especially when more asymmetrical diamondoids were considered. For larger diamondoids (i.e., adamantane tetramers), we have not observed long-range ordering but only a tendency to form incomplete helical structures. Our calculations predict that thermally stable (at least up to room temperature) complex ordered phases of diamondoids can be formed through encapsulation into carbon nanotubes
机译：类金刚石是氢终止的纳米级金刚石碎片，以低浓度存在于石油原油中。发现这些片段为最小的类金刚石金刚烷（C_（10）H_（16））的低聚物。由于其尺寸小，类金刚石可以封装到碳纳米管中以形成线性排列。我们已经使用完全原子模拟研究了类金刚石到直径为1.0到2.2 nm的单壁碳纳米管中的封装。我们进行了经典的分子动力学和能量最小化计算，以确定最稳定的构型。我们观察到金刚烷，金刚烷和二羟基金刚烷的包封的分子有序相（例如双，三，4和5链螺旋）。我们的结果还表明，与未官能化的化合物相比，金刚烷具有羟基的官能化可以导致分子堆积因子的提高。与硬球模型的比较显示出差异，尤其是在考虑了更多不对称的类金刚石时。对于较大的类金刚石（即金刚烷四聚体），我们没有观察到长程有序，而只是形成不完整螺旋结构的趋势。我们的计算预测，通过封装到碳纳米管中可以形成类金刚石的热稳定（至少在室温下）的复杂有序相。

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