Exploring the Electronic and Mechanical Properties of TPDH-Nanotube: Insights from Ab initio and Classical Molecular Dynamics Simulations
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arXiv
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| Natura: | Preprint |
| Pubblicazione: |
2024
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| _version_ | 1866913407024758784 |
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| author | Quispe, Juan Gomez Galvao, Douglas Soares Autreto, Pedro Alves da Silva |
| author_facet | Quispe, Juan Gomez Galvao, Douglas Soares Autreto, Pedro Alves da Silva |
| contents | Tetra-Penta-Deca-Hexa-graphene (TPDH) is a new 2D carbon allotrope with attractive electronic and mechanical properties. It is composed of tetragonal, pentagonal, and hexagonal carbon rings. When TPDH-graphene is sliced into quasi-one-dimensional (1D) structures like nanoribbons, it exhibits a range of behaviors, from semi-metallic to semiconducting. An alternative approach to achieving these desirable electronic (electronic confinement and/or non-zero electronic band gap) properties is the creation of nanotubes (TPDH-NT). In the present work, we carried out a comprehensive study of TPDH-NTs combining Density Functional Theory (DFT) and Classical Reactive Molecular Dynamics (MD). Our results show structural stability and a chiral dependence on mechanical properties. Similarly to standard carbon nanotubes, TPDH-NT can be metallic or semiconductor. MD results show Young's modulus values exceeding $700$ GPa, except for nanotubes with very small radii. However, certain chiral TPDH-NTs (n,m) display values both below and above $700$ GPa, particularly for those with small radii. The analyses of the angle and C-C bond length distributions underscore the significance of the tetragonal and pentagonal rings in determining the mechanical response of TPDH-NTs (n,0) and (0,n), respectively. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2406_19536 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Exploring the Electronic and Mechanical Properties of TPDH-Nanotube: Insights from Ab initio and Classical Molecular Dynamics Simulations Quispe, Juan Gomez Galvao, Douglas Soares Autreto, Pedro Alves da Silva Materials Science Applied Physics Chemical Physics Computational Physics Tetra-Penta-Deca-Hexa-graphene (TPDH) is a new 2D carbon allotrope with attractive electronic and mechanical properties. It is composed of tetragonal, pentagonal, and hexagonal carbon rings. When TPDH-graphene is sliced into quasi-one-dimensional (1D) structures like nanoribbons, it exhibits a range of behaviors, from semi-metallic to semiconducting. An alternative approach to achieving these desirable electronic (electronic confinement and/or non-zero electronic band gap) properties is the creation of nanotubes (TPDH-NT). In the present work, we carried out a comprehensive study of TPDH-NTs combining Density Functional Theory (DFT) and Classical Reactive Molecular Dynamics (MD). Our results show structural stability and a chiral dependence on mechanical properties. Similarly to standard carbon nanotubes, TPDH-NT can be metallic or semiconductor. MD results show Young's modulus values exceeding $700$ GPa, except for nanotubes with very small radii. However, certain chiral TPDH-NTs (n,m) display values both below and above $700$ GPa, particularly for those with small radii. The analyses of the angle and C-C bond length distributions underscore the significance of the tetragonal and pentagonal rings in determining the mechanical response of TPDH-NTs (n,0) and (0,n), respectively. |
| title | Exploring the Electronic and Mechanical Properties of TPDH-Nanotube: Insights from Ab initio and Classical Molecular Dynamics Simulations |
| topic | Materials Science Applied Physics Chemical Physics Computational Physics |
| url | https://arxiv.org/abs/2406.19536 |