Electronic and mechanical properties of (6,1) single‑walled carbon nanotubes with different tube diameters: a theoretical study
(주)코리아스칼라
- 최초 등록일
- 2023.05.08
- 최종 저작일
- 2022.03
- 10페이지/ 어도비 PDF
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서지정보
ㆍ발행기관 : 한국탄소학회
ㆍ수록지정보 : Carbon letters / 32권 / 2호
ㆍ저자명 : Y. T. Singh, P. K. Patra, K. O. Obodo, D. P. Rai
목차
Abstract
1 Introduction
2 Computational detail
3 Result and discussion
3.1 Electronic properties
3.2 Mechanical properties
4 Conclusion
Acknowledgements
References
영어 초록
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 ‘ ’ (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 = 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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