Ab Initio Modeling of MultiWall: A General Algorithm First Applied to Carbon Nanotubes Article Swipe
Naiara L. Marana
,
Yves Nöel
,
Júlio R. Sambrano
,
Chiara Ribaldone
,
Silvia Casassa
·
YOU?
·
· 2021
· Open Access
·
· DOI: https://doi.org/10.1021/acs.jpca.1c01682
YOU?
·
· 2021
· Open Access
·
· DOI: https://doi.org/10.1021/acs.jpca.1c01682
A general, versatile and automated computational algorithm to design any type of multiwall nanotubes of any chiralities is presented for the first time. It can be applied to rolling up surfaces obtained from cubic, hexagonal, and orthorhombic lattices. Full exploitation of the helical symmetry permits a drastic reduction of the computational cost and therefore opens to the study of realistic systems. As a test case, the structural, electronic, mechanical, and transport properties of multiwall carbon nanotubes (MWCNT) are calculated using a density functional theory approach, and results are compared with those of the corresponding layered (graphene-like) precursors. The interaction between layers has a general minimum for the inter-wall distance of ≈3.4 Å, in good agreement with experimental and computed optimal distances in graphene sheets. The metallic armchair and semiconductor zigzag MWCNT are almost isoenergetic and their stability increases as the number of walls increases. The vibrational fingerprint provides a reliable tool to identify the chirality and the thickness of the nanostructures. Finally, some promising thermoelectric features of the semiconductor MWCNT are reproduced and discussed.
Related Topics
Concepts
Carbon nanotube
Zigzag
Materials science
Graphene
Ab initio
Orthorhombic crystal system
Chirality (physics)
Semiconductor
Density functional theory
Graphene nanoribbons
Thermoelectric effect
Nanotechnology
Ab initio quantum chemistry methods
Computational chemistry
Symmetry breaking
Molecule
Crystallography
Crystal structure
Geometry
Optoelectronics
Mathematics
Quantum mechanics
Physics
Chemistry
Nambu–Jona-Lasinio model
Chiral symmetry breaking
Metadata
- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1021/acs.jpca.1c01682
- https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.1c01682
- OA Status
- hybrid
- Cited By
- 10
- References
- 53
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W3158859843
All OpenAlex metadata
Raw OpenAlex JSON
- OpenAlex ID
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https://openalex.org/W3158859843Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.1021/acs.jpca.1c01682Digital Object Identifier
- Title
-
Ab Initio Modeling of MultiWall: A General Algorithm First Applied to Carbon NanotubesWork title
- Type
-
articleOpenAlex work type
- Language
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enPrimary language
- Publication year
-
2021Year of publication
- Publication date
-
2021-04-28Full publication date if available
- Authors
-
Naiara L. Marana, Yves Nöel, Júlio R. Sambrano, Chiara Ribaldone, Silvia CasassaList of authors in order
- Landing page
-
https://doi.org/10.1021/acs.jpca.1c01682Publisher landing page
- PDF URL
-
https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.1c01682Direct link to full text PDF
- Open access
-
YesWhether a free full text is available
- OA status
-
hybridOpen access status per OpenAlex
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https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.1c01682Direct OA link when available
- Concepts
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Carbon nanotube, Zigzag, Materials science, Graphene, Ab initio, Orthorhombic crystal system, Chirality (physics), Semiconductor, Density functional theory, Graphene nanoribbons, Thermoelectric effect, Nanotechnology, Ab initio quantum chemistry methods, Computational chemistry, Symmetry breaking, Molecule, Crystallography, Crystal structure, Geometry, Optoelectronics, Mathematics, Quantum mechanics, Physics, Chemistry, Nambu–Jona-Lasinio model, Chiral symmetry breakingTop concepts (fields/topics) attached by OpenAlex
- Cited by
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10Total citation count in OpenAlex
- Citations by year (recent)
-
2025: 2, 2024: 4, 2023: 2, 2022: 2Per-year citation counts (last 5 years)
- References (count)
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53Number of works referenced by this work
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10Other works algorithmically related by OpenAlex
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