共轭聚合物/单壁碳纳米管结构优化研究

Optimization of Interfacial Structures between Conjugated Polymers and Single-Walled Carbon Nanotubes

摘要: 共轭聚合物/碳纳米管界面结构对其纳米复合材料的光电性能产生重要影响，然而目前碳纳米管调控共轭聚合物优势构象的研究并不深入。为了对共轭聚合物/碳纳米管复合结构进行优化，利用分子动力学分析DPPT-TT缠绕锯齿型(6, 0)、螺旋型(2, 4)和扶手椅型(4, 4)三种不同碳纳米管调控形成的构象、界面尺寸与动态数据，发现共轭聚合物通过螺旋构象缠绕碳纳米管，螺旋周期与界面距离随着碳纳米管几何构型和直径而变化。模拟结果表明π-π作用驱动共轭聚合物螺旋缠绕碳纳米管。碳纳米管几何构型和直径协同调控共轭聚合物的螺旋构象和界面距离，进而实现界面优化。

Abstract: The interfaces between conjugated polymers and single-wall carbon nanotubes (SWNTs) significantly influence the optoelectronic properties of their nanocomposites. However, current studies on tailoring the preferred conformations of conjugated polymers around SWNTs are still insufficient. This study probes the optimizing of interfacial structure by comparison of three different atomic structure types of SWNTs, zigzag (6, 0), chiral (2, 4), and armchair (4, 4) tailoring the conformation of D-A conjugated polymer DPPT-TT. By molecular dynamics simulations, the preferred conformations, interfacial dimensions, and dynamic data of conjugated polymer conformations tailored by SWNTs were discussed. Conjugated polymers wrap around SWNTs in a helical conformation, and the helical period and interface distance vary with the geometric configuration and diameter of SWNTs. Simulation results reveal that the π-π interaction drives the conjugated polymers wrapping around the SWNTs helically, and the geometric configuration and diameter of the SWNTs synergically regulate the helical conformation and interfacial distance to optimize the interfacial structures.