Cai, KunLiu, LingnanShi, JiaoQin, Qing Hua2021-09-151932-7447http://hdl.handle.net/1885/247878Nanotube synthesizing from black phosphorus (BP) is still challenging in laboratory. Fabricating a BP nanotube by self-assembling of a BP nanoribbon seems promising. To estimate the feasibility of such fabrication method, this study performs numerical experiments of self-assembling a jammed BP ribbon on a fixed carbon nanotube using molecular dynamics simulation. The study is based on the following two facts: The phosphorus−phosphorus (P−P) bond is weaker than the bond of carbon−carbon (C−C) and the van der Waals interaction among nonbonding phosphorus atoms is stronger than that between phosphorus atoms and carbon atoms. The results show that when a longer BP ribbon is jammed by a shorter BP ribbon the self-assembling result depends on the relative positions of carbon nanotube (CNT) and the two BP ribbons. Only when the shorter BP ribbon is on the outside of the longer ribbon can the longer BP ribbon be wound on the CNT to form an ideal BP nanotube. The finding is helpful for practical applications of BP nanotubes in nanodevices.application/pdfen-AU© 2017 American Chemical Society201710.1021/acs.jpcc.7b022792020-11-23