Geometric effects on self-assemble of a BP ribbon on a CNT

YX Wang and J Cao and JR Chai and J Shi, COMPUTATIONAL MATERIALS SCIENCE, 171, 109230 (2020).

DOI: 10.1016/j.commatsci.2019.109230

To form a black phosphorus (BP) nanotube by self-assembly of a parallelogram BP ribbon, a carbon nanotube is adopted to trigger the self-assembly process. Both the length and position of a CNT influence the van der Waals force on the BP ribbon. In this study, molecular dynamics simulations were adopted to reveal the effects of the two geometrical factors on the self-assembly process. The results show that the BP ribbon can form into a nanotube on shorter CNTs at higher temperature below 50 K. The mechanism is that at the CNT ends, non- uniform attraction to the BP ribbon is essential to fold of the ribbon and alignment of the two oblique edges. The misalignment of their mass centers of the two components will benefit a successful self-assembly of a BP nanotube. The new understanding provides a reference for the production of BPNTs.

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