DFT investigation of novel cubic carbon allotrope, yne-C$_{16}$
Fuente:
arXiv
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| Formato: | Preprint |
| Publicado: |
2024
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| _version_ | 1866910536655962112 |
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| author | Matar, Samir F |
| author_facet | Matar, Samir F |
| contents | Novel cubic allotrope yne-C$_{16}$ with sp$^3$/sp$^1$ carbon hybridizations is devised based on crystal chemistry and computations of the ground structure and the energy-dependent quantities within the quantum density functional theory DFT. With respect to srs-C8 characterized by trigonal C(sp$^2$), yne-C$_{16}$ is identified with original C -- C triple bond-like units and distorted tetrahedra. The new allotrope is qualified with unknown topology. At the elementary building unit, C$_{16}$ looks like a pyramidal molecule such as :PCl3, with ":" symbolizing the phosphorous lone pair. With this conceptualization C$_{16}$ has three bond pairs (SIGMA-like) making the pyramid base and the C(triple-bond)C with large PI character resembling phosphorous electron lone pair (:) at the apex of the pyramid. The new allotrope was found cohesive and stable both mechanically (positive elastic constants) as well as dynamically (phonons band structure). C$_{16}$ is characterized with a weakly metallic character. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2407_14777 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | DFT investigation of novel cubic carbon allotrope, yne-C$_{16}$ Matar, Samir F Materials Science Novel cubic allotrope yne-C$_{16}$ with sp$^3$/sp$^1$ carbon hybridizations is devised based on crystal chemistry and computations of the ground structure and the energy-dependent quantities within the quantum density functional theory DFT. With respect to srs-C8 characterized by trigonal C(sp$^2$), yne-C$_{16}$ is identified with original C -- C triple bond-like units and distorted tetrahedra. The new allotrope is qualified with unknown topology. At the elementary building unit, C$_{16}$ looks like a pyramidal molecule such as :PCl3, with ":" symbolizing the phosphorous lone pair. With this conceptualization C$_{16}$ has three bond pairs (SIGMA-like) making the pyramid base and the C(triple-bond)C with large PI character resembling phosphorous electron lone pair (:) at the apex of the pyramid. The new allotrope was found cohesive and stable both mechanically (positive elastic constants) as well as dynamically (phonons band structure). C$_{16}$ is characterized with a weakly metallic character. |
| title | DFT investigation of novel cubic carbon allotrope, yne-C$_{16}$ |
| topic | Materials Science |
| url | https://arxiv.org/abs/2407.14777 |