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Analytical modelling of single-walled carbon nanotube energies: the impact of curvature, length and temperature
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.ORCID iD: 0000-0003-1542-6170
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.ORCID iD: 0000-0003-3455-2877
2020 (English)In: SN Applied Sciences, ISSN 2523-3963, E-ISSN 2523-3971, Vol. 2, no 3, article id 367Article in journal (Refereed) Published
Abstract [en]

Recent breakthroughs in the field of single-walled carbon nanotube (SWCNT) growth have been achieved by combining theoretical models with experiments. Theoretical models rely on accurate energies for SWCNTs, obtained via first principle calculations in the form of density functional theory (DFT). Such calculations are accurate, but time and resource intensive which limits the size and number of systems that can be studied. Here, we present a new analytical model consisting of three fundamental energy expressions, parametrized using DFT, for fast and accurate calculation of SWCNT energies at any temperature. Tests against previously published results show our model having excellent accuracy, with an root mean square error in total energies below 2 meV per atom as compared to DFT. We apply the model to study SWCNT growth on Ni catalysts at elevated temperatures by investigating the SWCNT/catalyst interface energy. Results show that the most stable interface shifts towards chiral edges as the temperature increases. The model’s ability to perform calculations at any temperature in combination with its speed and flexibility will allow researcher to study more and larger systems, aiding future research into SWCNT growth

Place, publisher, year, edition, pages
Springer, 2020. Vol. 2, no 3, article id 367
Keywords [en]
Single-walled carbon nanotubes, Density functional theory, Analytical modelling, Curvature, Length, Temperature, Chirality, Energy
National Category
Other Physics Topics
Research subject
Applied Physics
Identifiers
URN: urn:nbn:se:ltu:diva-78273DOI: 10.1007/s42452-020-2139-zISI: 000517978900052Scopus ID: 2-s2.0-85100807277OAI: oai:DiVA.org:ltu-78273DiVA, id: diva2:1420939
Note

Validerad;2020;Nivå 2;2020-04-01 (johcin)

Available from: 2020-04-01 Created: 2020-04-01 Last updated: 2023-09-05Bibliographically approved

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Hedman, DanielLarsson, Andreas

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