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. 2020 Oct 29;11:5461. doi: 10.1038/s41467-020-19168-z

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© The Author(s) 2020

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

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Fig. 5 — a The two fundamental types of ribbons, obtained by cleaving along the two in-plane directions of phosphorene, leading to armchair- (left) and zigzag- (right) type ribbons, with the boundaries of the periodic simulation cells indicated. The energies are given relative to a phosphorene monolayer; all structures are cleaved from the bulk without further relaxation. b Demonstration of the applicability to a much larger system (15,744 atoms), shown for a GAP + R6-driven MD snapshot after 10 ps in the NVT ensemble, with a thermostat set to 300 K, and then another 40 ps of constant-energy (NVE) dynamics. Colour coding indicates the atomic positions in the direction normal to the layer.