Dataset Open Access
Molecular Cross-linking of MXenes: Tunable Interfaces and Chemiresistive Sensing
Karen Schaefer;
Carmen Herrmann
Researcher(s)
Yudhajit Bhattacharjee;
Lukas Mielke;
Mahmoud Al-Hussein;
Shivam Singh;
Borja Rodriguez-Barea;
Qiong Li;
Anik Kumar Ghosh;
Artur Erbe;
Yana Vaynzof;
Andreas Fery;
Hendrik Schlicke
Theoretical raw data for the publication:
Yudhajit Bhattacharjee, Lukas Mielke, Mahmoud Al-Hussein, Shivam Singh, Karen Schaefer, Borja Rodriguez-Barea, Qiong Li, Anik Kumar Ghosh, Artur Erbe, Carmen Herrmann, Yana Vaynzof, Andreas Fery, Hendrik Schlicke, Molecular Cross-linking of MXenes: Tunable Interfaces and Chemiresistive Sensing
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.
A preprint can be found at arXiv:2504.11166 (https://doi.org/10.48550/arXiv.2504.1116).
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theoretical-data.zip
md5:fee342d960809e4cb8f018225043c5f0 |
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- Publication date:
- October 2, 2025
- DOI:
-
- Keyword(s):
- DFT MXene Molecular cross-linking Hybrid nanomaterials
- Communities:
- License (for files):
- Creative Commons Attribution 4.0 International