Based on first-principles calculations, the electronic transport of a recently synthesized all-benzene molecule of trefoil knot is investigated, by contacted with Au electrodes. Negative differential resistance behavior is observed. Further analysis shows that, it is resulted from the weaken of the states on the molecule modulated by the bias voltage, which suppresses the transmission eigenchannels and transmission peaks. Moreover, such a NDR behavior is also found in knot molecules with more benzene rings, indicating NDR is the intrinsic feature of such kind of molecules and robust to the number of benzene rings. These findings are expected to be extended to many other molecules with similar geometries, and may throw light on the development of future nanodevices.

基于第一性原理计算，通过与金电极接触，研究了最近合成的三叶结全苯分子的电子传输。观察到负微分电阻行为。进一步分析表明，这是由于偏压调制的分子状态减弱，抑制了传输本征通道和传输峰值。此外，在具有更多苯环的结分子中也发现了这种 NDR 行为，表明 NDR 是此类分子的固有特征，并且对苯环的数量具有鲁棒性。预计这些发现将扩展到许多其他具有相似几何形状的分子，并可能为未来纳米器件的发展提供启示。