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. 2016 Jul 1;5(7):e16120. doi: 10.1038/lsa.2016.120

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Copyright © 2016 CIOMP

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivs 4.0 International License. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by-nc-nd/4.0/

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(a) The calculated energy levels of a single CND sheet and a single CND sheet with surface groups. The surface group-related levels are indicated by blue and red lines, respectively. (b) The charge density distributions of the HOMO and LUMO levels in the CND sheet. (c) The charge density distributions of the HOMO, LUMO and surface group-related levels in the CND sheet with surface groups. The energy of the HOMO level of the CND sheet is defined as 0 eV. The colored isosurface of the charge density is 0.001e Å⁻³.