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

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).