By means of the first principles calculations, in this paper, we systematically investigate the geometric structure and electronic band structure of α/β phase of Mo₆S₆ nanowires encapsulated inside carbon nanotubes (CNTs). Our calculations show that due to protection of carbon nanotubes, two phases of Mo₆S₆ nanowires are stable in the CNTs, and the optimal chirality index of CNT for α- and β-Mo₆S₆ nanowires are (16,0) and (9,9), respectively. Meanwhile, the intrinsic electronic properties of α- and β-Mo₆S₆ nanowires are preserved as well despite the encapsulation of CNTs. Although the van der Waals interaction dominates the composite structure, there still exists charge transfer between Mo₆S₆ nanowires and CNTs. Through analyzing the noninteracting model and Bader charge calculation, we further calibrate the amount of charge transfer between these two subsystems. The findings presented in this paper shed light on the structure and electronic properties of Mo₆S₆ nanowires encapsulated in CNT, and could provide some theoretical guidelines for the practical applications in electronic devices.

在本文中，我们通过第一性原理计算，系统地研究了封装在碳纳米管 (CNTs) 内的 Mo ₆ S ₆纳米线的 α/β 相的几何结构和电子能带结构。我们的计算表明，由于碳纳米管的保护，两相Mo ₆ S ₆纳米线在碳纳米管中是稳定的，并且碳纳米管对α-和β-Mo ₆ S ₆纳米线的最佳手性指数为（16,0）和(9,9) 分别。同时，α-和β-Mo ₆ S ₆的本征电子性质尽管封装了碳纳米管，纳米线也得以保留。尽管范德华相互作用在复合结构中占主导地位，但Mo ₆ S ₆纳米线和CNT之间仍然存在电荷转移。通过分析非相互作用模型和Bader电荷计算，我们进一步校准了这两个子系统之间的电荷转移量。本文提出的研究结果阐明了封装在 CNT 中的 Mo ₆ S ₆纳米线的结构和电子特性，并可以为电子设备中的实际应用提供一些理论指导。