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| Type |
Oral Presentation |
| Area |
Oral Presentation for Young Scholars in Physical Chemistry |
| Room No. |
Room 402 |
| Time |
THU 09:24-: |
| Code |
PHYS.O-3 |
| Subject |
Assessment of anisotropic mechanical properties in two-dimensional carbon allotropes |
| Authors |
SIBY THOMAS, hoijung jueng1, Sang Uck Lee2,*
Bionano Technology, Hanyang University ERICA Campus, Korea
1Bionano Technology, Hanyang University, Korea
2Department of Bio-Nano Engineering, Hanyang University, Korea
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| Abstract |
Even though graphene remains the most stable planar form of carbon with a honeycomb atomic arrangement, the search for other two dimensional (2D) carbon allotropic structures was also reconnoiter the other possible forms of 2D carbon. Here, we consider five 2D carbon allotropes such as (a) psi-graphene, (b) pha-graphene, haeckelite structures containing 5, 6 and 7 rings called (c) hexagonal (h5,6,7) and (d) oblique (o5,6,7) and a (e) non-hexagonal rectangular 5 and 7 rings (r5,7) in addition to graphene [1-3]. We calculated the elastic constants of these 2D carbon allotropes using the framework of classical molecular statics simulations by varying the energy of the system in the presence of an applied strain [4]. From the analysis, we found that the studied 2D allotropes satisfy Born-Huang criterion for mechanical stability (C11 > 0, C11 > C12 and C66 > 0) [5]. The direction dependent anisotropic behavior is clearly observed in the computed elastic constants. We also extracted the Young’s modulus and Poisson’s ratio of each allotrope from the independent elastic constants. Since the longitudinal acoustic (LA) phonon mode possess higher frequency in comparison to the transverse acoustic (TA) phonon mode [6], the computed longitudinal wave velocity (~ 21 km/s) shows a higher value compared to shear wave velocity (~ 9 km/s). Since the information of elastic constants are important to the display engineering of electronic devices, we believe that the obtained information could highly useful for the design of future graphene based opto and nano-devices.
References:
[1] Terrones H et al. Phys. Rev. Lett., 84, 1716-1719 (2000).
[2] Wang Z et al. Nano Lett. 15, 6182-6186 (2015).
[3] Xiaoyin Li, Qian Wang and Puru Jena. J. Phys. Chem. Lett. 8, 3234-3241(2017).
[4] Thomas S et al. J. Phys.: Condens. Matter, 28, 295302 (2016).
[5] Born M and Huang K. Dynamical Theory of Crystal Lattices (Oxford University Press, Oxford, 1954), p. 143.
[6] Charlier J C et al. (2007) Electron and Phonon Properties of Graphene: Their Relationship with Carbon
Nanotubes. Carbon Nanotubes. Topics in Applied Physics, vol 111. Springer, Berlin, Heidelberg.
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| E-mail |
sibythomas1989@gmail.com |
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121st General Meeting of the KCS