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@article{ART002958848},
author={Singh Y. T. and Patra P. K. and Obodo K. O. and Rai D. P.},
title={Electronic and mechanical properties of (6,1) single-walled carbon nanotubes with different tube diameters: a theoretical study},
journal={Carbon Letters},
issn={1976-4251},
year={2022},
volume={32},
number={2},
pages={451-460},
doi={10.1007/s42823-021-00274-x}

TY - JOUR
AU - Singh Y. T.
AU - Patra P. K.
AU - Obodo K. O.
AU - Rai D. P.
TI - Electronic and mechanical properties of (6,1) single-walled carbon nanotubes with different tube diameters: a theoretical study
JO - Carbon Letters
PY - 2022
VL - 32
IS - 2
PB - Korean Carbon Society
SP - 451
EP - 460
SN - 1976-4251
AB - 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 (n1 , n2 ), lattice vectors, and the rolled graphene sheet orientation. For (6,1) SWCNT, (n1 -n2 )/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 ‘δ ’ (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 δ=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.
KW - Carbon nanotube DFT Band structure Young’s modulus
DO - 10.1007/s42823-021-00274-x
ER -

Singh Y. T., Patra P. K., Obodo K. O. and Rai D. P.. (2022). Electronic and mechanical properties of (6,1) single-walled carbon nanotubes with different tube diameters: a theoretical study. Carbon Letters, 32(2), 451-460.

Singh Y. T., Patra P. K., Obodo K. O. and Rai D. P.. 2022, "Electronic and mechanical properties of (6,1) single-walled carbon nanotubes with different tube diameters: a theoretical study", Carbon Letters, vol.32, no.2 pp.451-460. Available from: doi:10.1007/s42823-021-00274-x

Singh Y. T., Patra P. K., Obodo K. O., Rai D. P. "Electronic and mechanical properties of (6,1) single-walled carbon nanotubes with different tube diameters: a theoretical study" Carbon Letters 32.2 pp.451-460 (2022) : 451.

Singh Y. T., Patra P. K., Obodo K. O., Rai D. P.. Electronic and mechanical properties of (6,1) single-walled carbon nanotubes with different tube diameters: a theoretical study. 2022; 32(2), 451-460. Available from: doi:10.1007/s42823-021-00274-x

Singh Y. T., Patra P. K., Obodo K. O. and Rai D. P.. "Electronic and mechanical properties of (6,1) single-walled carbon nanotubes with different tube diameters: a theoretical study" Carbon Letters 32, no.2 (2022) : 451-460.doi: 10.1007/s42823-021-00274-x

Singh Y. T.; Patra P. K.; Obodo K. O.; Rai D. P.. Electronic and mechanical properties of (6,1) single-walled carbon nanotubes with different tube diameters: a theoretical study. Carbon Letters, 32(2), 451-460. doi: 10.1007/s42823-021-00274-x

Singh Y. T.; Patra P. K.; Obodo K. O.; Rai D. P.. Electronic and mechanical properties of (6,1) single-walled carbon nanotubes with different tube diameters: a theoretical study. Carbon Letters. 2022; 32(2) 451-460. doi: 10.1007/s42823-021-00274-x

Singh Y. T., Patra P. K., Obodo K. O., Rai D. P.. Electronic and mechanical properties of (6,1) single-walled carbon nanotubes with different tube diameters: a theoretical study. 2022; 32(2), 451-460. Available from: doi:10.1007/s42823-021-00274-x

Singh Y. T., Patra P. K., Obodo K. O. and Rai D. P.. "Electronic and mechanical properties of (6,1) single-walled carbon nanotubes with different tube diameters: a theoretical study" Carbon Letters 32, no.2 (2022) : 451-460.doi: 10.1007/s42823-021-00274-x