中文摘要：

用 Landauer 形式主义，那联合非平衡草地功能(NEGF ) 和第一原则的密度功能的理论(DFT ) ，一个维的分子的切换设备的电子运输特征基于盖住的碳 nanotubes 被调查了。结果证明传播能就被改变试管试管分离的 0.2 nm 高效地在二个数量级以内调节。而且，电子运输对能作为一个分子的开关改进选择系统的实际稳定性的面对的符合构造的拓扑学感觉迟钝。

英文摘要：

Using the Landauer formalism that combines both the non-equilibrium Green＇s function （NEGF） and first-principles density functional theory （DFT）, the electron transport characteristics of one-dimensional molecular switching device based on the capped carbon nanotubes have been investigated. The results show that the transmission can be efficiently tuned within two orders of magnitude just by changing 0.2 nm of the tube-tube separation. Moreover, the electron transport is insensitive to the topology of the facing conformations which can improve the practical stability of the chosen system as a molecular switch.