TPDH-Nanotube: Electronic and Mechanical Properties via Density Functional Theory and reactive classical Molecular Dynamics

TPDH-Nanotube: Electronic and Mechanical Properties via Density Functional Theory and reactive classical Molecular Dynamics

• Autor
• Juan Rafael Gomez Quispe
• Co-autores
• Pedro Alves Da Silva Autreto
• Resumo

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  Carbon nanotubes (CNTs) are highly coveted due to their distinctive mechanical, optical, and electronic characteristics. These structures, resembling cylindrical tubes formed by rolling two-dimensional graphene sheets, manifest electronic properties influenced by chirality and diameter. While graphene serves as the primary structural foundation, the theoretical potential exists for creating nanotubes using alternative 2D carbon allotropes [1]. Noteworthy allotropes in this exploration encompass Graphenylene, Penta-graphene, HOP-graphene, TPDH-graphene, and others, constituting networks of linear chain polygons ranging from tetragons to dodecagons [1]. TPDH-graphene, a recent addition to carbon allotropes, comprises sp2 carbon rings with 4, 5, 12, and 6 atoms, showcasing thermal and dynamic stability, anisotropic elastic properties, and modifiable metallic behavior through hydrogenation of tetragonal rings [2,3]. This investigation delves into the structural, mechanical, and electronic attributes of TPDH-NTs with chirality (n,0), (n,1), (n,n), employing density functional theory (DFT) and molecular dynamics (MD) calculations. Through the calculation of cohesive energy, the structural stability relationship of TPDH-NTs with chiral indices and diameter was observed. Band structure results indicate that TPDH-NTs with certain chiral indices can exhibit semiconductor or metallic behavior. For instance, TPDH-NT (2,1) shows an indirect band gap of no less than 0.5 eV. On the other hand, molecular dynamics results reveal that TPDH-NTs have a substantial Young's modulus, indicating rigid mechanical behavior. Comparative analyses of C-C bond length in the stress-strain process, along with Von Mises stress graphs, highlight the significance of tetragonal and hexagonal rings in the mechanical resistance of TPDH-NTs, for TPDH (n,0) and TPDH (0,n) respectively. These results indicate that the arrangement of carbon rings in a nanotube-like system exerts a significant influence on both electronic and mechanical properties.

  References:

  [1] Susmita Jana, et al. Journal of Physics: Condensed Matter, 34, 053001 (2022).

  [2] Caique C Oliveira, et al. Physical Chemistry Chemical Physics, (2023).

  [3] Debaprem Bhattacharya, et al. Physica E: Low-Dimensional Systems and Nanostructures, 127, 114569 (2021).

   

• Palavras-chave
• DFT, Molecular Dynamics, Nanotube
• Modalidade
• Comunicação oral
• Área Temática
• Nanociência e Nanotecnologia