论文标题
苯分子在碳纳米管上的手性选择性转运
Chirality-Selective Transport of Benzene Molecules on Carbon Nanotubes
论文作者
论文摘要
使用分子动力学模拟，我们预测手性对沿碳纳米管（CNT）表面传导的苯分子的影响。在扶手椅CNT的情况下，发现分子的组漂移速度最大，并且随着手性角的降低。这种对热扩散的手性效应是由在界面上随着不同电子重叠变化的优化分子路径的变化引起的。嗜热传输的机制被确定为与吸附物 - 基底相互作用能量的梯度相结合，该能量源自范德华电位的非谐性性质。
Using molecular dynamics simulations, we predict an effect of chirality on the conduction of benzene molecules along the surface of carbon nanotubes (CNTs) subjected to a thermal gradient. The group drift velocity of the molecules is found to be maximal in the case of an armchair CNT, and to decrease with decreasing chiral angle. This chirality effect on thermodiffusion is induced by a variation in the optimized paths of molecules that change with different electronic overlap at the interface. The mechanism for the thermophoretic transport is identified to be coupled with a gradient of adsorbate-substrate interaction energy, which originates from the anharmonic nature of the van der Waals potential.
