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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Noncovalent π—π Stacking and CH---π Interactions of Aromatics on the Surface of Single-Wall Carbon Nanotubes: An MP2 Study
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Noncovalent π—π Stacking and CH---π Interactions of Aromatics on the Surface of Single-Wall Carbon Nanotubes: An MP2 Study

机译：单壁碳纳米管表面上芳烃的非共价π-π堆积和CH ---π相互作用：MP2研究

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摘要

The magnitude and nature of interactions between small aromatic systems (benzene and naphthalene) and various single-wall carbon nanotubes are examined by MP2 theory, π—π stacking configurations are more strongly bound than CH---π analogues. There is a small preference for placement of the aromatic directly above a C=C bond center in the nanotube. All of these complexes are dominated by dispersion forces. Mobility of adsorbed benzene on the tube surface is considered in terms of rotating, tilting, and sliding. As noted previously for covalent modification of nanotubes, the computationally efficient same level different basis set protocol is reliable for studying noncovalent interactions. Previously reported DFT (LDA or GGA) binding energies for π—π stacking arrangements are underestimated, whereas dispersion-corrected methods overestimate these binding energies.
机译：通过MP2理论研究了小的芳香族体系（苯和萘）与各种单壁碳纳米管之间相互作用的大小和性质，π-π堆叠构型比CH--π类似物的结合力更强。很少有将芳族化合物直接置于纳米管中C = C键中心上方的情况。所有这些络合物均以分散力为主。从旋转，倾斜和滑动的角度考虑管表面吸附苯的迁移率。如前所述，对纳米管进行共价修饰时，计算效率相同的不同基础集协议对于研究非共价相互作用是可靠的。先前报道的π-π堆叠排列的DFT（LDA或GGA）结合能被低估了，而色散校正方法高估了这些结合能。

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