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Electronic and mechanical properties of (6,1) single-walled carbon nanotubes with different tube diameters: a theoretical study

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Abstract

We investigated the electronic and mechanical properties of single-walled carbon nanotubes (SWCNTs) with different tube diameters using density functional theory (DFT) and molecular dynamics (MD) simulation, respectively. The carbon nanotubes’ electronic properties were derived from the index number (\(n_1\), \(n_2\)), lattice vectors, and the rolled graphene sheet orientation. For (6,1) SWCNT, (\(n_{1}\)-\(n_{2}\))/3 is non-integer, so the expected characteristic is semiconducting. We have considered (6,1) Chiral SWCNT with different diameters ‘d’ (4.68 Å, 4.90 Å, 5.14 Å, 5.32 Å, 5.53 Å) corresponds to respective bond lengths ‘\(\delta\)’ (1.32 Å, 1.38 Å, 1.45 Å, 1.50 Å and 1.56 Å) and then analyze the electronic properties from the Linear Combination of Atomic Orbitals (LCAO) based on DFT. We have used both the DFT-1/2 and GGA exchange energy correlation approximations for our calculation and compared the results. In both cases, the energy bandgap is decreasing order with the increase in bond lengths. The lowest value of formation energy was obtained at the bond length \(\delta =1.45\) Å (\(d=5.14\) Å). For the mechanical properties, we have calculated Young’s modulus using molecular dynamics (MD) simulations. From our calculation, we have found that the (6,1) SWCNT with bond length 1.45 Å (\(d=5.14\) Å) has Young’s modulus value of 1.553 TPa.

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Acknowledgements

D. P. Rai acknowledges Core Research Grant from Department of Science and Technology SERB (CRG DST-SERB, New Delhi India) via Sanction no.CRG/2018/000009(Ver-1). KOO acknowledges DSI South Africa and HySA Infrastructure Centre of Competence, Faculty of Engineering, North-West University for financial support via KP5 grant.

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Authors and Affiliations

  1. Department of Physics, North Eastern Hill University, Shillong, India

    Y. T. Singh & P. K. Patra

  2. Physical Sciences Research Center (PSRC), Department of Physics, Pachhunga University College, Mizoram University, Aizawl, 796001, India

    Y. T. Singh & D. P. Rai

  3. HySA Infrastructure Centre of Competence, Faculty of Engineering, North-West University, South Africa (NWU), 2531, South Africa

    K. O. Obodo

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YTS: he is the first author, performing calculations, writing—original draft, and writing—review and editing. PKP: conceptualization, date curation, and formal analysis. KOO: formal analysis, data curation, and investigation. DPR: methodology, resources, licensed software (VNL-ATK), supervision, validation, result analysis, visualization, validation, and final compilation of paper.

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Singh, Y.T., Patra, P.K., Obodo, K.O. et al. Electronic and mechanical properties of (6,1) single-walled carbon nanotubes with different tube diameters: a theoretical study. Carbon Lett. 32, 451–460 (2022). https://doi.org/10.1007/s42823-021-00274-x

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