October 2, 2025 Dataset Open Access

Karen Schaefer; Carmen Herrmann

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{"conceptdoi":"10.25592/uhhfdm.18001","conceptrecid":"18001","created":"2025-10-14T07:13:37.552479+00:00","doi":"10.25592/uhhfdm.18002","id":18002,"links":{"badge":"https://www.fdr.uni-hamburg.de/badge/doi/10.25592/uhhfdm.18002.svg","conceptbadge":"https://www.fdr.uni-hamburg.de/badge/doi/10.25592/uhhfdm.18001.svg","conceptdoi":"http://doi.org/10.25592/uhhfdm.18001","doi":"http://doi.org/10.25592/uhhfdm.18002"},"metadata":{"access_right":"open","access_right_category":"success","communities":[{"id":"uhh"}],"contributors":[{"affiliation":"Leibniz Institute of Polymer Research Dresden","name":"Yudhajit Bhattacharjee","orcid":"0000-0001-9079-7516","type":"Researcher"},{"affiliation":"Leibniz Institute of Polymer Research Dresden","name":"Lukas Mielke","type":"Researcher"},{"affiliation":"Department of Physics, University of Jordan, 11942 Amman, Jordan","name":"Mahmoud Al-Hussein","orcid":"0000-0002-4395-6833","type":"Researcher"},{"affiliation":"Leibniz-Institute for Solid State and Materials Research Dresden (IFW Dresden), 01069 Dresden","name":"Shivam Singh","type":"Researcher"},{"affiliation":"Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf (HZDR), 01328 Dresden, Germany","name":"Borja Rodriguez-Barea","type":"Researcher"},{"affiliation":"Leibniz Institute of Polymer Research Dresden","name":"Qiong Li","type":"Researcher"},{"affiliation":"Leibniz Institute of Polymer Research Dresden","name":"Anik Kumar Ghosh","type":"Researcher"},{"affiliation":"Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf (HZDR), 01328 Dresden, Germany","name":"Artur Erbe","type":"Researcher"},{"affiliation":"Leibniz-Institute for Solid State and Materials Research Dresden (IFW Dresden), 01069 Dresden","name":"Yana Vaynzof","orcid":"0000-0002-0783-0707","type":"Researcher"},{"affiliation":"Leibniz Institute of Polymer Research Dresden","name":"Andreas Fery","orcid":"0000-0001-6692-3762","type":"Researcher"},{"affiliation":"Leibniz Institute of Polymer Research Dresden","name":"Hendrik Schlicke","orcid":"0000-0002-6977-4042","type":"Researcher"}],"creators":[{"affiliation":"University of Hamburg, CUI: Advanced Imaging of Matter","name":"Karen Schaefer"},{"affiliation":"University of Hamburg, CUI: Advanced Imaging of Matter","name":"Carmen Herrmann","orcid":"0000-0002-9496-0664"}],"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>","doi":"10.25592/uhhfdm.18002","keywords":["DFT","MXene","Molecular cross-linking","Hybrid nanomaterials"],"language":"eng","license":{"id":"CC-BY-4.0"},"publication_date":"2025-10-02","related_identifiers":[{"identifier":"10.25592/uhhfdm.18001","relation":"isVersionOf","scheme":"doi"}],"relations":{"version":[{"count":1,"index":0,"is_last":true,"last_child":{"pid_type":"recid","pid_value":"18002"},"parent":{"pid_type":"recid","pid_value":"18001"}}]},"resource_type":{"title":"Dataset","type":"dataset"},"title":"Molecular Cross-linking of MXenes: Tunable Interfaces and Chemiresistive Sensing"},"owners":[562],"revision":2,"updated":"2025-10-14T18:03:24.473582+00:00"}