From 2D to 1D in beta-Naphthyne: A Porous Carbon Allotrope Merging Graphyne and Naphthylene
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arXiv
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| Format: | Preprint |
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2025
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| author | Laranjeira, Jose A. S. Lima, Kleuton A. L. Martins, Nicolas F. Junior, Marcelo L. P. Junior, L. A. Ribeiro Sambrano, Julio R. |
| author_facet | Laranjeira, Jose A. S. Lima, Kleuton A. L. Martins, Nicolas F. Junior, Marcelo L. P. Junior, L. A. Ribeiro Sambrano, Julio R. |
| contents | Two-dimensional (2D) carbon-based materials have attracted considerable interest due to their diverse structural and electronic properties, making them ideal for next-generation flat electronics. Among these materials, metallic-like porous structures offer advantages such as tunable charge transport and high surface area, which are essential for energy storage applications. In this study, we introduce beta-naphthyne, a novel 2D carbon allotrope composed of naphthyl units interconnected by octagonal rings. First-principles calculations confirm its dynamic and thermal stability, demonstrating its theoretical feasibility. Our results confirm its energetic, dynamic, and mechanical stability and its metallic nature. Furthermore, we demonstrate that Young's modulus ranges from 46.60 N/m to 164.47 N/m, indicating an anisotropic mechanical response. Optical analysis reveals absorption activity in the infrared (IR) and ultraviolet (UV) regions. The 1D structures were also analyzed, revealing a Dirac cone and a transition from metallic to semiconducting behavior. These findings establish beta-naphthyne as a promising material for energy storage and optoelectronic technologies. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2503_11810 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | From 2D to 1D in beta-Naphthyne: A Porous Carbon Allotrope Merging Graphyne and Naphthylene Laranjeira, Jose A. S. Lima, Kleuton A. L. Martins, Nicolas F. Junior, Marcelo L. P. Junior, L. A. Ribeiro Sambrano, Julio R. Materials Science Mesoscale and Nanoscale Physics 00-XX J.2; I.6 Two-dimensional (2D) carbon-based materials have attracted considerable interest due to their diverse structural and electronic properties, making them ideal for next-generation flat electronics. Among these materials, metallic-like porous structures offer advantages such as tunable charge transport and high surface area, which are essential for energy storage applications. In this study, we introduce beta-naphthyne, a novel 2D carbon allotrope composed of naphthyl units interconnected by octagonal rings. First-principles calculations confirm its dynamic and thermal stability, demonstrating its theoretical feasibility. Our results confirm its energetic, dynamic, and mechanical stability and its metallic nature. Furthermore, we demonstrate that Young's modulus ranges from 46.60 N/m to 164.47 N/m, indicating an anisotropic mechanical response. Optical analysis reveals absorption activity in the infrared (IR) and ultraviolet (UV) regions. The 1D structures were also analyzed, revealing a Dirac cone and a transition from metallic to semiconducting behavior. These findings establish beta-naphthyne as a promising material for energy storage and optoelectronic technologies. |
| title | From 2D to 1D in beta-Naphthyne: A Porous Carbon Allotrope Merging Graphyne and Naphthylene |
| topic | Materials Science Mesoscale and Nanoscale Physics 00-XX J.2; I.6 |
| url | https://arxiv.org/abs/2503.11810 |