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The document presents supporting information for a study on MXenes, detailing high-throughput computational screening of their surface structures and vibrational spectroscopic confirmations. It includes benchmark calculations, ground-state surface structure screening, phonon calculations, and assignments of Raman active vibration modes for various MXenes. Additionally, crystal structure data for multiple MXenes is provided, organized by chemical formula.
- Author
- SUMAN KALYAN SAHOO
- Language
- EN