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| Autores principales: | , , |
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| Formato: | Preprint |
| Publicado: |
2025
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| Materias: | |
| Acceso en línea: | https://arxiv.org/abs/2508.00704 |
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| _version_ | 1866911087402680320 |
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| author | Pedrielli, Andrea Morresi, Tommaso Taioli, Simone |
| author_facet | Pedrielli, Andrea Morresi, Tommaso Taioli, Simone |
| contents | In recent research, penta-graphene and penta-SiC2 have emerged as innovative 2D materials consisting exclusively of pentagons. However, there is still a significant gap in the theoretical characterization of these materials, which hinders progress in their synthesis and potential technological applications. This study aims to close this gap by investigating the X-ray absorption near-edge spectroscopy (XANES) of these materials through ab initio calculations. In particular, we analyze the XANES spectra of penta-graphene in its pristine, hydrogenated, and hydroxylated states, and we investigate the effects of substitution by a single silicon in both penta-graphene and pentagraphane. In addition, we calculate the XANES spectra for pristine and hydrogenated penta-SiC2. This work sets the stage for the possible identification of penta-graphene and penta-SiC2 phases by X-ray spectroscopy at the experimental level and lays the foundation for the future engineering of the absorption properties of these materials in optical devices. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2508_00704 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | XANES absorption spectra of penta-graphene and penta-SiC2 with different terminations: a computational study Pedrielli, Andrea Morresi, Tommaso Taioli, Simone Materials Science Mesoscale and Nanoscale Physics In recent research, penta-graphene and penta-SiC2 have emerged as innovative 2D materials consisting exclusively of pentagons. However, there is still a significant gap in the theoretical characterization of these materials, which hinders progress in their synthesis and potential technological applications. This study aims to close this gap by investigating the X-ray absorption near-edge spectroscopy (XANES) of these materials through ab initio calculations. In particular, we analyze the XANES spectra of penta-graphene in its pristine, hydrogenated, and hydroxylated states, and we investigate the effects of substitution by a single silicon in both penta-graphene and pentagraphane. In addition, we calculate the XANES spectra for pristine and hydrogenated penta-SiC2. This work sets the stage for the possible identification of penta-graphene and penta-SiC2 phases by X-ray spectroscopy at the experimental level and lays the foundation for the future engineering of the absorption properties of these materials in optical devices. |
| title | XANES absorption spectra of penta-graphene and penta-SiC2 with different terminations: a computational study |
| topic | Materials Science Mesoscale and Nanoscale Physics |
| url | https://arxiv.org/abs/2508.00704 |