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首页> 外文期刊>Physical review >Energetics and structure of organic molecules embedded in single-wall carbon nanotubes from first principles: The example of benzene
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Energetics and structure of organic molecules embedded in single-wall carbon nanotubes from first principles: The example of benzene

机译：从第一原理开始，嵌入单壁碳纳米管中的有机分子的能量和结构：苯的例子

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Stability and structural properties of nanopeapods are investigated by means of density-functional theory (DFT) including van der Waals interactions. As a prototypical system of organic it -conjugated molecules embedded into single-wall carbon nanotubes, we study benzene inside zig-zag nanotubes («,0), with n ranging from 10 to 18. We explore the position and orientation of the molecule inside the cavity and find the optimal tube diameter for encapsulation to be around 1 nm. We compute that, overall, the molecule tends to align its molecular plane parallel to the tube axis. The internal orientation and molecule-wall distance depend, however, quite strongly on the tube diameter. The overall energy minimum is found for a situation in which the benzene ring takes a tilted position inside the (13,0) nanotube. Chirality turns out not to play a role in terms of the energetics. When benzene arrays are confined in nanotubes, the intermolecular distances can differ from those in the gas phase. Intermolecular interactions are important and further stabilize the peapods. As these as well as the molecule-tube interactions are governed by dispersive forces, we critically assess the performance of different DFT-based methods in this respect. Comparing four different computational schemes including both ab initio and semi-empirical treatment of van der Waals interactions, we conclude that vdW-DF is most reliable in terms of energetics and structural properties of these hybrids.
机译：通过包括范德华相互作用的密度泛函理论（DFT）研究了纳米豆荚的稳定性和结构性质。作为嵌入单壁碳纳米管中的有机it-共轭分子的原型系统，我们研究了之字形纳米管（«，0）内的苯，其中n的范围为10至18。我们探索了分子在内部的位置和方向。腔，找到用于封装的最佳管直径约为1 nm。我们计算出，总体而言，分子倾向于使其分子平面平行于管轴对齐。然而，内部取向和分子-壁距离在很大程度上取决于管的直径。对于苯环在（13,0）纳米管内部处于倾斜位置的情况，发现了总的最小能量。事实证明，手性在能量学方面不起作用。当苯阵列被限制在纳米管中时，分子间距离可能不同于气相中的分子间距离。分子间的相互作用很重要，可以进一步稳定豆荚。由于这些以及分子-管相互作用均受分散力控制，因此我们在这方面严格评估了不同基于DFT的方法的性能。比较四种不同的计算方案，包括从头算和范德华相互作用的半经验处理，我们得出结论，就这些杂种的能量学和结构性质而言，vdW-DF最可靠。

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