Molecular Cross-linking of MXenes: Tunable Interfaces and Chemiresistive Sensing
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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<sub>, </sub>Artur Erbe, Carmen Herrmann, Yana Vaynzof, Andreas Fery, Hendrik Schlicke, <em>Molecular Cross-linking of MXenes: Tunable Interfaces and Chemiresistive Sensing</em>
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).
提供机构：
Universität Hamburg
创建时间：
2025-10-14
