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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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| _version_ | 1866929271811866624 |
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| author | Ojha, Deepak Penschke, Christopher Saalfrank, Peter |
| author_facet | Ojha, Deepak Penschke, Christopher Saalfrank, Peter |
| 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2403_06853 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Vibrational Dynamics and Spectroscopy of Water at Porous g-C$_{3}$N$_{4}$ and C$_{2}$N Materials Ojha, Deepak Penschke, Christopher Saalfrank, Peter Chemical Physics 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. |
| title | Vibrational Dynamics and Spectroscopy of Water at Porous g-C$_{3}$N$_{4}$ and C$_{2}$N Materials |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2403.06853 |