October 2, 2025 Dataset Open Access

Karen Schaefer; Carmen Herrmann

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  <identifier identifierType="DOI">10.25592/uhhfdm.18002</identifier>
  <creators>
    <creator>
      <creatorName>Karen Schaefer</creatorName>
      <affiliation>University of Hamburg, CUI: Advanced Imaging of Matter</affiliation>
    </creator>
    <creator>
      <creatorName>Carmen Herrmann</creatorName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0002-9496-0664</nameIdentifier>
      <affiliation>University of Hamburg, CUI: Advanced Imaging of Matter</affiliation>
    </creator>
  </creators>
  <titles>
    <title>Molecular Cross-linking of MXenes: Tunable Interfaces and Chemiresistive Sensing</title>
  </titles>
  <publisher>Universität Hamburg</publisher>
  <publicationYear>2025</publicationYear>
  <subjects>
    <subject>DFT</subject>
    <subject>MXene</subject>
    <subject>Molecular cross-linking</subject>
    <subject>Hybrid nanomaterials</subject>
  </subjects>
  <contributors>
    <contributor contributorType="Researcher">
      <contributorName>Yudhajit Bhattacharjee</contributorName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0001-9079-7516</nameIdentifier>
      <affiliation>Leibniz Institute of Polymer Research Dresden</affiliation>
    </contributor>
    <contributor contributorType="Researcher">
      <contributorName>Lukas Mielke</contributorName>
      <affiliation>Leibniz Institute of Polymer Research Dresden</affiliation>
    </contributor>
    <contributor contributorType="Researcher">
      <contributorName>Mahmoud Al-Hussein</contributorName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0002-4395-6833</nameIdentifier>
      <affiliation>Department of Physics, University of Jordan, 11942 Amman, Jordan</affiliation>
    </contributor>
    <contributor contributorType="Researcher">
      <contributorName>Shivam Singh</contributorName>
      <affiliation>Leibniz-Institute for Solid State and Materials Research Dresden (IFW Dresden), 01069 Dresden</affiliation>
    </contributor>
    <contributor contributorType="Researcher">
      <contributorName>Borja Rodriguez-Barea</contributorName>
      <affiliation>Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf (HZDR), 01328 Dresden, Germany</affiliation>
    </contributor>
    <contributor contributorType="Researcher">
      <contributorName>Qiong Li</contributorName>
      <affiliation>Leibniz Institute of Polymer Research Dresden</affiliation>
    </contributor>
    <contributor contributorType="Researcher">
      <contributorName>Anik Kumar Ghosh</contributorName>
      <affiliation>Leibniz Institute of Polymer Research Dresden</affiliation>
    </contributor>
    <contributor contributorType="Researcher">
      <contributorName>Artur Erbe</contributorName>
      <affiliation>Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf (HZDR), 01328 Dresden, Germany</affiliation>
    </contributor>
    <contributor contributorType="Researcher">
      <contributorName>Yana Vaynzof</contributorName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0002-0783-0707</nameIdentifier>
      <affiliation>Leibniz-Institute for Solid State and Materials Research Dresden (IFW Dresden), 01069 Dresden</affiliation>
    </contributor>
    <contributor contributorType="Researcher">
      <contributorName>Andreas Fery</contributorName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0001-6692-3762</nameIdentifier>
      <affiliation>Leibniz Institute of Polymer Research Dresden</affiliation>
    </contributor>
    <contributor contributorType="Researcher">
      <contributorName>Hendrik Schlicke</contributorName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0002-6977-4042</nameIdentifier>
      <affiliation>Leibniz Institute of Polymer Research Dresden</affiliation>
    </contributor>
  </contributors>
  <dates>
    <date dateType="Issued">2025-10-02</date>
  </dates>
  <language>en</language>
  <resourceType resourceTypeGeneral="Dataset"/>
  <alternateIdentifiers>
    <alternateIdentifier alternateIdentifierType="url">https://www.fdr.uni-hamburg.de/record/18002</alternateIdentifier>
  </alternateIdentifiers>
  <relatedIdentifiers>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsPartOf">10.25592/uhhfdm.18001</relatedIdentifier>
  </relatedIdentifiers>
  <rightsList>
    <rights rightsURI="https://creativecommons.org/licenses/by/4.0/legalcode">Creative Commons Attribution 4.0 International</rights>
    <rights rightsURI="info:eu-repo/semantics/openAccess">Open Access</rights>
  </rightsList>
  <descriptions>
    <description descriptionType="Abstract">&lt;p&gt;Theoretical raw data for the publication:&amp;nbsp;&lt;/p&gt;

&lt;p&gt;Yudhajit Bhattacharjee, Lukas Mielke, Mahmoud Al-Hussein, Shivam Singh, Karen Schaefer, Borja Rodriguez-Barea, Qiong Li, Anik Kumar Ghosh&lt;sub&gt;, &lt;/sub&gt;Artur Erbe, Carmen Herrmann, Yana Vaynzof, Andreas Fery, Hendrik Schlicke,&amp;nbsp;&lt;em&gt;Molecular Cross-linking of MXenes: Tunable Interfaces and Chemiresistive Sensing&lt;/em&gt;&lt;/p&gt;

&lt;p&gt;This includes Density Functional Theory (DFT) calculations of the adsorption energies of butylamine ligands on Ti₃C₂Tₓ surfaces, as well as structural optimizations of diamine cross-linked MXene surfaces to identify the lowest-energy configurations and corresponding center-to-center distances.&lt;/p&gt;

&lt;p&gt;A preprint can be found at&amp;nbsp;arXiv:2504.11166&amp;nbsp;(https://doi.org/10.48550/arXiv.2504.1116).&lt;/p&gt;</description>
  </descriptions>
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