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首页> 外文期刊>Physical review >Intershell Interaction In Double Walled Carbon Nanotubes: Charge Transfer And Orbital Mixing
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Intershell Interaction In Double Walled Carbon Nanotubes: Charge Transfer And Orbital Mixing

机译：双层碳纳米管中的壳间相互作用：电荷转移和轨道混合

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Recent nuclear-magnetic-resonance measurements on isotope engineered double walled carbon nanotubes (DWCNTs) surprisingly suggest a uniformly metallic character of all nanotubes, which can only be explained by the interaction between the layers. Here we study the intershell interaction in DWCNTs by density-functional theory and the intermolecular Hiickel model. Both methods find charge transfer between the inner and outer tubes. We find that the charge transfer between the walls is on the order of 0.001 e~-/atom and that the inner tube is always negatively charged. We also observe orbital mixing between the states of the layers. We find that these two effects combined can in some cases lead to a semiconductor-to-metal transition of the double walled tube, but not necessarily in all cases. We extend our study to multiwalled nanotubes as well, with up to six layers in total. We find similar behavior as in the case of DWCNTs: electrons tend to be transferred from the outermost layer toward the innermost one. We find a notable peculiarity in the charge transfer when the (5,0) tube is present as the innermost tube; we attribute this to the σ-π mixing in such small diameter tubes.
机译：最近在同位素工程化的双壁碳纳米管（DWCNT）上进行的核磁共振测量令人惊讶地表明，所有纳米管的金属特性均一，这只能通过层之间的相互作用来解释。在这里，我们通过密度泛函理论和分子间Hiickel模型研究DWCNTs中的壳间相互作用。两种方法都可以在内外管之间进行电荷转移。我们发现，壁之间的电荷转移约为0.001 e- / atom，内管始终带负电。我们还观察到了各层状态之间的轨道混合。我们发现，这两种效应的结合在某些情况下可能导致双壁管从半导体过渡到金属，但不一定在所有情况下都如此。我们还将研究扩展到多壁纳米管，总共最多六层。我们发现与DWCNT的行为类似：电子倾向于从最外层转移到最内层。当（5,0）管作为最里面的管存在时，我们发现电荷转移具有明显的特殊性。我们将其归因于在这种小直径管中的σ-π混合。

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