October 2, 2025 Dataset Open Access

Karen Schaefer; Carmen Herrmann

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{"@context":"https://schema.org/","@id":"http://doi.org/10.25592/uhhfdm.18002","@type":"Dataset","contributor":[{"@id":"https://orcid.org/0000-0001-9079-7516","@type":"Person","affiliation":"Leibniz Institute of Polymer Research Dresden","name":"Yudhajit Bhattacharjee"},{"@type":"Person","affiliation":"Leibniz Institute of Polymer Research Dresden","name":"Lukas Mielke"},{"@id":"https://orcid.org/0000-0002-4395-6833","@type":"Person","affiliation":"Department of Physics, University of Jordan, 11942 Amman, Jordan","name":"Mahmoud Al-Hussein"},{"@type":"Person","affiliation":"Leibniz-Institute for Solid State and Materials Research Dresden (IFW Dresden), 01069 Dresden","name":"Shivam Singh"},{"@type":"Person","affiliation":"Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf (HZDR), 01328 Dresden, Germany","name":"Borja Rodriguez-Barea"},{"@type":"Person","affiliation":"Leibniz Institute of Polymer Research Dresden","name":"Qiong Li"},{"@type":"Person","affiliation":"Leibniz Institute of Polymer Research Dresden","name":"Anik Kumar Ghosh"},{"@type":"Person","affiliation":"Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf (HZDR), 01328 Dresden, Germany","name":"Artur Erbe"},{"@id":"https://orcid.org/0000-0002-0783-0707","@type":"Person","affiliation":"Leibniz-Institute for Solid State and Materials Research Dresden (IFW Dresden), 01069 Dresden","name":"Yana Vaynzof"},{"@id":"https://orcid.org/0000-0001-6692-3762","@type":"Person","affiliation":"Leibniz Institute of Polymer Research Dresden","name":"Andreas Fery"},{"@id":"https://orcid.org/0000-0002-6977-4042","@type":"Person","affiliation":"Leibniz Institute of Polymer Research Dresden","name":"Hendrik Schlicke"}],"creator":[{"@type":"Person","affiliation":"University of Hamburg, CUI: Advanced Imaging of Matter","name":"Karen Schaefer"},{"@id":"https://orcid.org/0000-0002-9496-0664","@type":"Person","affiliation":"University of Hamburg, CUI: Advanced Imaging of Matter","name":"Carmen Herrmann"}],"datePublished":"2025-10-02","description":"<p>Theoretical raw data for the publication:&nbsp;</p>\n\n<p>Yudhajit Bhattacharjee, Lukas Mielke, Mahmoud Al-Hussein, Shivam Singh, Karen Schaefer, Borja Rodriguez-Barea, Qiong Li, Anik Kumar Ghosh<sub>, </sub>Artur Erbe, Carmen Herrmann, Yana Vaynzof, Andreas Fery, Hendrik Schlicke,&nbsp;<em>Molecular Cross-linking of MXenes: Tunable Interfaces and Chemiresistive Sensing</em></p>\n\n<p>This includes Density Functional Theory (DFT) calculations of the adsorption energies of butylamine ligands on Ti\u2083C\u2082T\u2093 surfaces, as well as structural optimizations of diamine cross-linked MXene surfaces to identify the lowest-energy configurations and corresponding center-to-center distances.</p>\n\n<p>A preprint can be found at&nbsp;arXiv:2504.11166&nbsp;(https://doi.org/10.48550/arXiv.2504.1116).</p>","distribution":[{"@type":"DataDownload","contentUrl":"https://www.fdr.uni-hamburg.de/api/files/522b7e65-60ad-46c4-985c-17f1583708ec/theoretical-data.zip","encodingFormat":"zip"}],"identifier":"http://doi.org/10.25592/uhhfdm.18002","inLanguage":{"@type":"Language","alternateName":"eng","name":"English"},"keywords":["DFT","MXene","Molecular cross-linking","Hybrid nanomaterials"],"license":"https://creativecommons.org/licenses/by/4.0/legalcode","name":"Molecular Cross-linking of MXenes: Tunable Interfaces and Chemiresistive Sensing","url":"https://www.fdr.uni-hamburg.de/record/18002"}