Molecular nano-I-beam class of materials: options based on configuration, first principles-based optimization and properties
Abstract Nanotubes showed merits including high structural strength-to-weight ratio. However, tubes are less favored regarding stiffness and strength. Nano-I-beams are proposed for improved nano-mechanics. Computationally, the study proposes novel molecular designs of I-beam-like shaped structures....
Saved in:
| Main Author: | |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2024-09-01
|
| Series: | Scientific Reports |
| Subjects: | |
| Online Access: | https://doi.org/10.1038/s41598-024-67605-6 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1850067199957401600 |
|---|---|
| author | Salah A. M. Elmoselhy |
| author_facet | Salah A. M. Elmoselhy |
| author_sort | Salah A. M. Elmoselhy |
| collection | DOAJ |
| description | Abstract Nanotubes showed merits including high structural strength-to-weight ratio. However, tubes are less favored regarding stiffness and strength. Nano-I-beams are proposed for improved nano-mechanics. Computationally, the study proposes novel molecular designs of I-beam-like shaped structures. A conformation analysis, molecular dynamics and first principles-based optimization are presented. The study proposes options based on the configuration of the molecular nano-I-beam structure providing less number of planes of symmetry and hence more stability than nanotube-like structures. These designs feature a unique geometrical differentiator of having the walls of the out-of-plane hexagonal motif-based molecular nano-I-beam (C60H46) inclined with different inclination angles enabling promising properties. The stability of the proposed nano-I-beam is proved on par with the corresponding nanotube-like structure. First principles-based evidence is provided on the comparable polarizability and the comparable ability to store energy of the supercell of the crystalline slab nano-I-beam in comparison with the corresponding nanotube. A proposed hybrid octa-hexagonal-cubic molecular nano-I-beam (C24H12) remedies the nano-buckling observed in the alike square-octagonal nanostructure. The molecular nano-I-beam exhibits intrinsic switchability that enables the nano-I-beam to be a topological semiconductor/insulator. The results show promising electronic and elastic properties of the proposed nano-I-beams that suit several applications such as their use in capacitors, transistors, insulators, batteries, quantization-based nano-devices, solid lubricant additive to grease, toughening fibers of nanocomposites, hydrophobic films, emissions adsorbents, catalytic sensors, PAH materials for space, and sustainable energy. The molecular nano-I-beam provides the base of the corresponding 2-D crystalline slab nano-I-beams. |
| format | Article |
| id | doaj-art-aef6f5a84b214527ab7b04aa1359dedb |
| institution | DOAJ |
| issn | 2045-2322 |
| language | English |
| publishDate | 2024-09-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Scientific Reports |
| spelling | doaj-art-aef6f5a84b214527ab7b04aa1359dedb2025-08-20T02:48:27ZengNature PortfolioScientific Reports2045-23222024-09-0114113210.1038/s41598-024-67605-6Molecular nano-I-beam class of materials: options based on configuration, first principles-based optimization and propertiesSalah A. M. Elmoselhy0Department of Physics, CFisUC, The University of CoimbraAbstract Nanotubes showed merits including high structural strength-to-weight ratio. However, tubes are less favored regarding stiffness and strength. Nano-I-beams are proposed for improved nano-mechanics. Computationally, the study proposes novel molecular designs of I-beam-like shaped structures. A conformation analysis, molecular dynamics and first principles-based optimization are presented. The study proposes options based on the configuration of the molecular nano-I-beam structure providing less number of planes of symmetry and hence more stability than nanotube-like structures. These designs feature a unique geometrical differentiator of having the walls of the out-of-plane hexagonal motif-based molecular nano-I-beam (C60H46) inclined with different inclination angles enabling promising properties. The stability of the proposed nano-I-beam is proved on par with the corresponding nanotube-like structure. First principles-based evidence is provided on the comparable polarizability and the comparable ability to store energy of the supercell of the crystalline slab nano-I-beam in comparison with the corresponding nanotube. A proposed hybrid octa-hexagonal-cubic molecular nano-I-beam (C24H12) remedies the nano-buckling observed in the alike square-octagonal nanostructure. The molecular nano-I-beam exhibits intrinsic switchability that enables the nano-I-beam to be a topological semiconductor/insulator. The results show promising electronic and elastic properties of the proposed nano-I-beams that suit several applications such as their use in capacitors, transistors, insulators, batteries, quantization-based nano-devices, solid lubricant additive to grease, toughening fibers of nanocomposites, hydrophobic films, emissions adsorbents, catalytic sensors, PAH materials for space, and sustainable energy. The molecular nano-I-beam provides the base of the corresponding 2-D crystalline slab nano-I-beams.https://doi.org/10.1038/s41598-024-67605-6Condensed matter physicsCarbon nanostructuresDFTFirst principles, Quantum mechanics computationsElectronic propertiesElastic properties |
| spellingShingle | Salah A. M. Elmoselhy Molecular nano-I-beam class of materials: options based on configuration, first principles-based optimization and properties Scientific Reports Condensed matter physics Carbon nanostructures DFT First principles, Quantum mechanics computations Electronic properties Elastic properties |
| title | Molecular nano-I-beam class of materials: options based on configuration, first principles-based optimization and properties |
| title_full | Molecular nano-I-beam class of materials: options based on configuration, first principles-based optimization and properties |
| title_fullStr | Molecular nano-I-beam class of materials: options based on configuration, first principles-based optimization and properties |
| title_full_unstemmed | Molecular nano-I-beam class of materials: options based on configuration, first principles-based optimization and properties |
| title_short | Molecular nano-I-beam class of materials: options based on configuration, first principles-based optimization and properties |
| title_sort | molecular nano i beam class of materials options based on configuration first principles based optimization and properties |
| topic | Condensed matter physics Carbon nanostructures DFT First principles, Quantum mechanics computations Electronic properties Elastic properties |
| url | https://doi.org/10.1038/s41598-024-67605-6 |
| work_keys_str_mv | AT salahamelmoselhy molecularnanoibeamclassofmaterialsoptionsbasedonconfigurationfirstprinciplesbasedoptimizationandproperties |