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Nano-peapods from C60-encapsulated CNTs driving self-assembly of phosphorus nanotube: A molecular dynamics study AITranslate

Jing Cao; Yixuan Wang; Junrui Chai; Jiao Shi
Xi’an University of Technology; Xi’an University of Technology; Xi’an University of Technology; Dalian University of Technology
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Publisher: Elsevier
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Abstract AITranslate

As a new excellent semiconductor material, black phosphorus (BP) has wide application in nanodevices. Its stability can be improved by reducing edge unsaturated atoms. In this study, we investigated the self-assembly of a BP nanotube (BPNT) from a parallelogram ribbon driven by a C60-encapsulated CNT (i.e., peapod). Effects of CNT radius, number of fullerenes, and temperature on the self-assembly results were evaluated by molecular dynamics simulations. Briefly, a BPNT can be formed from the same BP ribbon on a narrower CNT with more fullerenes at higher temperature. This will benefit potential application of the present method in fabrication of BPNTs. Graphical abstract Download : Download high-res image (214KB) Download : Download full-size image

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DOI：https://doi.org/10.1016/j.commatsci.2019.01.020

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Citation Information:

As a new excellent semiconductor material, black phosphorus (BP) has wide application in nanodevices. Its stability can be improved by reducing edge unsaturated atoms. In this study, we investigated the self-assembly of a BP nanotube (BPNT) from a parallelogram ribbon driven by a C60-encapsulated CNT (i.e., peapod). Effects of CNT radius, number of fullerenes, and temperature on the self-assembly results were evaluated by molecular dynamics simulations. Briefly, a BPNT can be formed from the same BP ribbon on a narrower CNT with more fullerenes at higher temperature. This will benefit potential application of the present method in fabrication of BPNTs. Graphical abstract Download : Download high-res image (214KB) Download : Download full-size image

quote

GB/T 7714-2015 [1] Jing Cao, Yixuan Wang, Junrui Chai, et al. Computational Materials Science, 2019(160). DOI:10.1016/j.commatsci.2019.01.020.
MLA [1] Jing Cao, et al., Computational Materials Science, no. 160, 2019, https://doi.org/10.1016/j.commatsci.2019.01.020.
APA [1] Jing Cao, Yixuan Wang, Junrui Chai, & Jiao Shi. (2019). Computational Materials Science(160). https://doi.org/10.1016/j.commatsci.2019.01.020
IEEE [1] Jing Cao, Yixuan Wang, Junrui Chai, and Jiao Shi, Computational Materials Science, no. 160, 2019, doi: 10.1016/j.commatsci.2019.01.020.