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. 2017 Jun 1;7:2646. doi: 10.1038/s41598-017-02582-7

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© The Author(s) 2017

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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(a) Cross-section simulation snapshots of 3D (hemispheric) and 2D (half-cylindrical) models for water encapsulation under graphene. (b) Mono-, bi- and tri-layer water structures in the 3D model, with the number of water molecules N _W = 115, 546, 986 at 300 K, which disappear with N _W > ~1000. (c) Structures of monolayer water showing ordered structures of two different lattice types, as well as defects (grain boundaries and point defects). The lattice constants are denoted.