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. 2022 Feb 22;12:2964. doi: 10.1038/s41598-022-06142-6

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© The Author(s) 2022

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 licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence 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 licence, visit http://creativecommons.org/licenses/by/4.0/.

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(a) Top-view of penta-PdQ₂ (Q = S, Se) monolayer structure. Red line indicats the unitcell of the system. (b) Side views from z- direction of the atomic structure of penta-PdQ₂. The navy blue and light-green circles represent the Pd and Q (S, Se) atoms, respectively. The deformation charge density plot (c) for penta-PdS₂ (d) for penta-PdSe₂; where red and green colour indicate the charge accumulation (electron excess) and charge deplation (electron loss). The iso-level is 0.063 e/Å³ for both monolayers.