Bond-Switching Reconstruction in Bare Ti3C2 MXene
Abstract
MXene properties are typically tuned through composition, surface termination, and intercalation, while the metal-carbon framework topology is considered fixed. Here, we demonstrate that this framework can reconstruct. Unconstrained relaxations of biaxially strained bare Ti3C2 yield a dynamically stable polymorph, N, featuring a 15-atom primitive cell, six distinct Ti-C bond classes, and 2.55 Å Ti-Ti pairs. The coherent transformation pathway crosses an 8.47 eV barrier per cell but first reaches another reconstructed minimum, N', lying 1.08 eV below N, revealing a family of bond-switched networks. Phase N lies 7.58 eV per cell above the parent. Reverse barriers along the calculated pathway are 1.50 and 1.98 eV per cell for N and N', respectively. Reconstruction quenches the parent spin polarization, yielding a nonmagnetic metal with a nearly fourfold increase in Fermi-level density of states. Bader and electron-localization analyses suggest charge redistribution from C toward Ti associated with Ti-Ti pairing. In multilayers, reconstructed layers form interlayer Ti-C bonds. A 10% biaxial tension halves the phase-energy difference, and pressure reverses phase ordering near 85 GPa. These results establish bond-switching reconstruction as a mechanically controllable structural degree of freedom in MXenes.
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BibTeX
@misc{lin2026bondswitching,
title = {{Bond-Switching Reconstruction in Bare Ti3C2 MXene}},
author = {Kui Lin},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2610.11062},
eprint = {2610.11062},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2610.11062},
}
RIS
TY - UNPB
TI - Bond-Switching Reconstruction in Bare Ti3C2 MXene
AU - Kui Lin
PY - 2026
DA - 2026/10/08
PB - arXiv
DO - 10.48550/arxiv.2610.11062
UR - https://arxiv.org/abs/2610.11062
AB - MXene properties are typically tuned through composition, surface termination, and intercalation, while the metal-carbon framework topology is considered fixed. Here, we demonstrate that this framework can reconstruct. Unconstrained relaxations of biaxially strained bare Ti3C2 yield a dynamically stable polymorph, N, featuring a 15-atom primitive cell, six distinct Ti-C bond classes, and 2.55 Å Ti-Ti pairs. The coherent transformation pathway crosses an 8.47 eV barrier per cell but first reaches another reconstructed minimum, N', lying 1.08 eV below N, revealing a family of bond-switched networks. Phase N lies 7.58 eV per cell above the parent. Reverse barriers along the calculated pathway are 1.50 and 1.98 eV per cell for N and N', respectively. Reconstruction quenches the parent spin polarization, yielding a nonmagnetic metal with a nearly fourfold increase in Fermi-level density of states. Bader and electron-localization analyses suggest charge redistribution from C toward Ti associated with Ti-Ti pairing. In multilayers, reconstructed layers form interlayer Ti-C bonds. A 10% biaxial tension halves the phase-energy difference, and pressure reverses phase ordering near 85 GPa. These results establish bond-switching reconstruction as a mechanically controllable structural degree of freedom in MXenes.
ER -