标题： 手性 WXY（X，Y = S，Se）Janus 纳米管扭转形变影响的量子化学研究 显示英文标题

标题： Quantum chemical study of the influence of torsional deformation on the properties of chiral WXY (X, Y = S, Se) Janus-nanotubes

摘要： 这项工作从量子力学的角度揭示了手性 WSSe Janus 纳米管的电子能带特性。 Damnjanovich 开发的线群理论被用于模拟具有不同对称性的手性纳米管的机械扭转。 观察到了手性纳米管中的已知自然扭转。 结果表明，机械应力可以作为一种工具来调节纳米管的电子特性，包括电子跃迁性质的变化。 在 DFT 理论水平上，估计了 WS2、WSe2 和 Janus WSSe 纳米管的稳定性。 基于计算的电子特性，建议将稳定的 Janus 纳米管应用于光催化水分解。 显示英文摘要

摘要： This work sheds light on the electronic band properties of chiral WSSe Janus nanotubes from the quantum mechanical perspective. Line groups theory developed by Damnjanovich was used to model mechanical torsion of chiral nanotubes with different symmetries. Known natural torsion in chiral nanotubes was observed. It was shown that mechanical stress can be used as a tool to tune electronic properties of the nanotubes including the change of the nature of the electron transition. On the DFT-level of the theory the stability of WS2, WSe2 and Janus WSSe nanotubes was estimated. Applicability of stable Janus-nanotubes to photocatalytic water-splitting was suggested based on the calculated electronic properties