Alpha-, Beta-, and Gamma-TODD-G: Novel 2D Planar Carbon Allotropes
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arXiv
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| Auteurs principaux: | , , , , , , , |
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| Format: | Preprint |
| Publié: |
2025
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| _version_ | 1866916884975190016 |
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| author | Lima, Kleuton A. L. Laranjeira, Jose A. S. Silva, Alysson M. A. Aparicio-Huacarpuma, Bill. D. Vasconcelos, Fabrício M. Sambrano, Julio R. Galvão, Douglas S. Junior, Luiz A. Ribeiro |
| author_facet | Lima, Kleuton A. L. Laranjeira, Jose A. S. Silva, Alysson M. A. Aparicio-Huacarpuma, Bill. D. Vasconcelos, Fabrício M. Sambrano, Julio R. Galvão, Douglas S. Junior, Luiz A. Ribeiro |
| contents | We present a comprehensive first-principles investigation of three novel two-dimensional carbon allotropes: alpha-, beta-, and gamma-TODD-Graphene (TODD-G), composed of 3-8-12-16, 3-8-12-16, and 3-4-8-12 interconnected carbon rings with sp/sp2 hybridization, respectively. Structural optimization, phonon spectra, and ab initio molecular dynamics simulations confirm their thermal and dynamical stability. All phases exhibit metallic electronic behavior, with distinct Dirac-like features and tilted Dirac cones that suggest anisotropic charge transport. Mechanical analysis reveals tunable anisotropy: alpha-TODD-G is strongly anisotropic, beta-TODD-G shows moderate anisotropy, and gamma-TODD-G displays an almost isotropic mechanical response. Optical spectra further differentiate the phases, with gamma-TODD-G showing strong absorption in the infrared region, while alpha- and beta-TODD-G mainly absorb in the visible and ultraviolet ranges. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2508_05013 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Alpha-, Beta-, and Gamma-TODD-G: Novel 2D Planar Carbon Allotropes Lima, Kleuton A. L. Laranjeira, Jose A. S. Silva, Alysson M. A. Aparicio-Huacarpuma, Bill. D. Vasconcelos, Fabrício M. Sambrano, Julio R. Galvão, Douglas S. Junior, Luiz A. Ribeiro Materials Science Mesoscale and Nanoscale Physics 00-XX J.2.0; I.6.0 We present a comprehensive first-principles investigation of three novel two-dimensional carbon allotropes: alpha-, beta-, and gamma-TODD-Graphene (TODD-G), composed of 3-8-12-16, 3-8-12-16, and 3-4-8-12 interconnected carbon rings with sp/sp2 hybridization, respectively. Structural optimization, phonon spectra, and ab initio molecular dynamics simulations confirm their thermal and dynamical stability. All phases exhibit metallic electronic behavior, with distinct Dirac-like features and tilted Dirac cones that suggest anisotropic charge transport. Mechanical analysis reveals tunable anisotropy: alpha-TODD-G is strongly anisotropic, beta-TODD-G shows moderate anisotropy, and gamma-TODD-G displays an almost isotropic mechanical response. Optical spectra further differentiate the phases, with gamma-TODD-G showing strong absorption in the infrared region, while alpha- and beta-TODD-G mainly absorb in the visible and ultraviolet ranges. |
| title | Alpha-, Beta-, and Gamma-TODD-G: Novel 2D Planar Carbon Allotropes |
| topic | Materials Science Mesoscale and Nanoscale Physics 00-XX J.2.0; I.6.0 |
| url | https://arxiv.org/abs/2508.05013 |