径向变形双壁碳纳米管分子内结的电子和输运性质
Electronic and Transport Properties of Radially Deformed Double-walled Carbon Nanotube Intramolecular Junction
摘要：
采用紧束缚（TB）模型结合第一性原理计算，研究了径向变形双壁碳纳米管（DWNT）分子内结（IMJ）的电子和输运性质. DWNT IMJ的几何结构已首先在能量上通过通用力场（UFF）方法进行了优化。研究发现，当受到严重挤压时，DWNT将变成绝缘体包覆的金属丝，费米能级附近的电导也会受到径向挤压的显著影响。特别地，在某些能量处，DWNT IMJ的导带中出现了多个共振电导峰。最后，我们还研究了由于中心半导体长度的变化，在压扁DWNT IMJ电导的变化。此外，基于DWNT IMJ，提出了一种很有前途的纯碳纳米电子器件。
英文摘要：
The electronic and transport property of a radially deformed double-walled carbon nanotube (DWNT) intramolecular junction (IMJ) has been studied by the tight-binding (TB) model combined with the first-principle calculations. The geometrical structures of the DWNT IMJ have been first optimized in energy by the universal force field (UFF) method. It is found that when heavily squashed, the DWNT will become an insulator-coated metallic wire, and the conductance near the Fermi level has been significantly changed by the radial squash. Specially, several resonance conductance peaks appear at some energies in the conduction band of the squashed DWNT IMJ. Finally, we have also investigated the conductance variation due to change of the length of the central semiconductor in the squashed DWNT IMJ. Furthermore, a promising pure carbon nanoscale electronic device is proposed based on the DWNT IMJ.
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