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| Main Authors: | , , |
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| Format: | Preprint |
| Published: |
2024
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2403.06853 |
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Table of Contents:
- In this work, the vibrational dynamics and spectroscopy of deuterated water molecules (D$_{2}$O) mimicking dense water layers at room temperature on the surfaces of two different C/N based materials with different N content and pore size, namely graphitic C$_{3}$N$_{4}$ (g-C$_{3}$N$_{4}$) and C$_{2}$N are studied using Ab Initio Molecular Dynamics (AIMD). In particular, Time-Dependent vibrational Sum-Frequency Generation spectra (TD-vSFG) of the OD modes and also time-averaged vSFG spectra and OD frequency distributions are computed.