Dataset Open Access

Molecular Cross-linking of MXenes: Tunable Interfaces and Chemiresistive Sensing

Karen Schaefer; Carmen Herrmann

MARC21 XML Export

<?xml version='1.0' encoding='UTF-8'?>
<record xmlns="http://www.loc.gov/MARC21/slim">
  <leader>00000nmm##2200000uu#4500</leader>
  <controlfield tag="005">20251014180324.0</controlfield>
  <datafield tag="260" ind1=" " ind2=" ">
    <subfield code="c">2025-10-02</subfield>
  </datafield>
  <datafield tag="024" ind1=" " ind2=" ">
    <subfield code="a">10.25592/uhhfdm.18002</subfield>
    <subfield code="2">doi</subfield>
  </datafield>
  <datafield tag="542" ind1=" " ind2=" ">
    <subfield code="l">open</subfield>
  </datafield>
  <datafield tag="540" ind1=" " ind2=" ">
    <subfield code="u">https://creativecommons.org/licenses/by/4.0/legalcode</subfield>
    <subfield code="a">Creative Commons Attribution 4.0 International</subfield>
  </datafield>
  <datafield tag="520" ind1=" " ind2=" ">
    <subfield code="a">&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;</subfield>
  </datafield>
  <controlfield tag="001">18002</controlfield>
  <datafield tag="856" ind1="4" ind2=" ">
    <subfield code="s">6846160121</subfield>
    <subfield code="u">https://www.fdr.uni-hamburg.de/record/18002/files/theoretical-data.zip</subfield>
    <subfield code="z">md5:fee342d960809e4cb8f018225043c5f0</subfield>
  </datafield>
  <datafield tag="980" ind1=" " ind2=" ">
    <subfield code="a">dataset</subfield>
  </datafield>
  <datafield tag="980" ind1=" " ind2=" ">
    <subfield code="a">user-uhh</subfield>
  </datafield>
  <datafield tag="245" ind1=" " ind2=" ">
    <subfield code="a">Molecular Cross-linking of MXenes: Tunable Interfaces and Chemiresistive Sensing</subfield>
  </datafield>
  <datafield tag="100" ind1=" " ind2=" ">
    <subfield code="a">Karen Schaefer</subfield>
    <subfield code="u">University of Hamburg, CUI: Advanced Imaging of Matter</subfield>
  </datafield>
  <datafield tag="909" ind1="C" ind2="O">
    <subfield code="o">oai:fdr.uni-hamburg.de:18002</subfield>
    <subfield code="p">user-uhh</subfield>
  </datafield>
  <datafield tag="650" ind1="1" ind2="7">
    <subfield code="a">cc-by</subfield>
    <subfield code="2">opendefinition.org</subfield>
  </datafield>
  <datafield tag="041" ind1=" " ind2=" ">
    <subfield code="a">eng</subfield>
  </datafield>
  <datafield tag="700" ind1=" " ind2=" ">
    <subfield code="a">Carmen Herrmann</subfield>
    <subfield code="u">University of Hamburg, CUI: Advanced Imaging of Matter</subfield>
    <subfield code="0">(orcid)0000-0002-9496-0664</subfield>
  </datafield>
  <datafield tag="700" ind1=" " ind2=" ">
    <subfield code="a">Yudhajit Bhattacharjee</subfield>
    <subfield code="u">Leibniz Institute of Polymer Research Dresden</subfield>
    <subfield code="0">(orcid)0000-0001-9079-7516</subfield>
    <subfield code="4">res</subfield>
  </datafield>
  <datafield tag="700" ind1=" " ind2=" ">
    <subfield code="a">Lukas Mielke</subfield>
    <subfield code="u">Leibniz Institute of Polymer Research Dresden</subfield>
    <subfield code="4">res</subfield>
  </datafield>
  <datafield tag="700" ind1=" " ind2=" ">
    <subfield code="a">Mahmoud Al-Hussein</subfield>
    <subfield code="u">Department of Physics, University of Jordan, 11942 Amman, Jordan</subfield>
    <subfield code="0">(orcid)0000-0002-4395-6833</subfield>
    <subfield code="4">res</subfield>
  </datafield>
  <datafield tag="700" ind1=" " ind2=" ">
    <subfield code="a">Shivam Singh</subfield>
    <subfield code="u">Leibniz-Institute for Solid State and Materials Research Dresden (IFW Dresden), 01069 Dresden</subfield>
    <subfield code="4">res</subfield>
  </datafield>
  <datafield tag="700" ind1=" " ind2=" ">
    <subfield code="a">Borja Rodriguez-Barea</subfield>
    <subfield code="u">Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf (HZDR), 01328 Dresden, Germany</subfield>
    <subfield code="4">res</subfield>
  </datafield>
  <datafield tag="700" ind1=" " ind2=" ">
    <subfield code="a">Qiong Li</subfield>
    <subfield code="u">Leibniz Institute of Polymer Research Dresden</subfield>
    <subfield code="4">res</subfield>
  </datafield>
  <datafield tag="700" ind1=" " ind2=" ">
    <subfield code="a">Anik Kumar Ghosh</subfield>
    <subfield code="u">Leibniz Institute of Polymer Research Dresden</subfield>
    <subfield code="4">res</subfield>
  </datafield>
  <datafield tag="700" ind1=" " ind2=" ">
    <subfield code="a">Artur Erbe</subfield>
    <subfield code="u">Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf (HZDR), 01328 Dresden, Germany</subfield>
    <subfield code="4">res</subfield>
  </datafield>
  <datafield tag="700" ind1=" " ind2=" ">
    <subfield code="a">Yana Vaynzof</subfield>
    <subfield code="u">Leibniz-Institute for Solid State and Materials Research Dresden (IFW Dresden), 01069 Dresden</subfield>
    <subfield code="0">(orcid)0000-0002-0783-0707</subfield>
    <subfield code="4">res</subfield>
  </datafield>
  <datafield tag="700" ind1=" " ind2=" ">
    <subfield code="a">Andreas Fery</subfield>
    <subfield code="u">Leibniz Institute of Polymer Research Dresden</subfield>
    <subfield code="0">(orcid)0000-0001-6692-3762</subfield>
    <subfield code="4">res</subfield>
  </datafield>
  <datafield tag="700" ind1=" " ind2=" ">
    <subfield code="a">Hendrik Schlicke</subfield>
    <subfield code="u">Leibniz Institute of Polymer Research Dresden</subfield>
    <subfield code="0">(orcid)0000-0002-6977-4042</subfield>
    <subfield code="4">res</subfield>
  </datafield>
  <datafield tag="773" ind1=" " ind2=" ">
    <subfield code="a">10.25592/uhhfdm.18001</subfield>
    <subfield code="i">isVersionOf</subfield>
    <subfield code="n">doi</subfield>
  </datafield>
  <datafield tag="653" ind1=" " ind2=" ">
    <subfield code="a">DFT</subfield>
  </datafield>
  <datafield tag="653" ind1=" " ind2=" ">
    <subfield code="a">MXene</subfield>
  </datafield>
  <datafield tag="653" ind1=" " ind2=" ">
    <subfield code="a">Molecular cross-linking</subfield>
  </datafield>
  <datafield tag="653" ind1=" " ind2=" ">
    <subfield code="a">Hybrid nanomaterials</subfield>
  </datafield>
</record>
Publication date:
October 2, 2025
DOI:
10.25592/uhhfdm.18002

DOI Badge

Markdown 

[![DOI](https://www.fdr.uni-hamburg.de/badge/DOI/10.25592/uhhfdm.18002.svg)](https://doi.org/10.25592/uhhfdm.18002)

reStructedText 

.. image:: https://www.fdr.uni-hamburg.de/badge/DOI/10.25592/uhhfdm.18002.svg
   :target: https://doi.org/10.25592/uhhfdm.18002

HTML 

<a href="https://doi.org/10.25592/uhhfdm.18002"><img src="https://www.fdr.uni-hamburg.de/badge/DOI/10.25592/uhhfdm.18002.svg" alt="DOI"></a>

Image URL 

https://www.fdr.uni-hamburg.de/badge/DOI/10.25592/uhhfdm.18002.svg

Target URL 

https://doi.org/10.25592/uhhfdm.18002

Keyword(s):
DFT MXene Molecular cross-linking Hybrid nanomaterials
Communities:
License (for files):
Creative Commons Attribution 4.0 International

Versions

Version 1 10.25592/uhhfdm.18002 Oct 2, 2025
Cite all versions? You can cite all versions by using the DOI 10.25592/uhhfdm.18001. This DOI represents all versions, and will always resolve to the latest one.

Cite record as

Export