http://chineseinput.net/에서 pinyin(병음)방식으로 중국어를 변환할 수 있습니다.
변환된 중국어를 복사하여 사용하시면 됩니다.
- 中文 을 입력하시려면 zhongwen을 입력하시고 space를누르시면됩니다.
- 北京 을 입력하시려면 beijing을 입력하시고 space를 누르시면 됩니다.
RISS 인기검색어
- 검색키워드
- 저자 : Obodo K. O. (검색결과 1 건)
- 무료
- 기관 내 무료
- 유료
-
Singh Y. T.,Patra P. K.,Obodo K. O.,Rai D. P. 한국탄소학회 2022 Carbon Letters Vol.32 No.2
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.
연관 검색어 추천
이 검색어로 많이 본 자료
활용도 높은 자료
