Investigating the effect of chirality on structural parameters of chiral single-walled carbon nanotubes by molecular dynamics simulation |
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| Authors: | A. Mashreghi M.M. Moshksar |
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| Affiliation: | 1. Department of Electrical and Electronic Information Engineering, Toyohashi University of Technology, Toyohashi, Aichi 441-8580, Japan;2. Department of Environmental Sciences, University of Yamanashi, 4-4-37, Takeda, Kofu, Yamanashi 400-8510, Japan;3. Fuji Research Laboratory, Tokai Carbon Co., Ltd., Oyama, Shizuoka 410-1431, Japan;4. Development Department, Shonan Plastic Mfg. Co., Ltd., Hiratsuka, Kanagawa 254-0807, Japan;5. Corporate Research Department, Toho Gas Co., Ltd., Nagoya, Aichi 456-8511, Japan;1. Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, P.O. Box 1129, Hefei 230031, PR China;2. Hefei National Laboratory for Physical Sciences at Microscale and Department of Physics, University of Science and Technology of China, Hefei 230026, PR China;3. Environment and Resource System Engineering, Kyoto University, Kyoto 615-8540, Japan;4. Institute of Plasma Physics, Chinese Academy of Sciences, Hefei 230031, PR China;5. Department of Physics, Beihang University, Beijing 100191, PR China;6. Institute of Modern Physics, Chinese Academy of Sciences, Lanzhou 730000, PR China;1. Department of Chemistry Payame Noor University, Tehran, Iran;2. Department of Chemical Engineering, Faculty of Engineering, Ardakan University, P.O. Box 184, Ardakan, Iran;1. Department of Aerospace Engineering, University of Illinois at Urbana-Champaign, IL 61801, USA;2. Department of Materials Science and Engineering, University of Illinois at Urbana-Champaign, IL 61801, USA;3. Department of Mechanical and Aerospace Engineering, University of Florida, Gainesville, 32611, USA;1. Department of Metallurgical and Materials Engineering, Selcuk University, Konya 42075, Turkey;2. Nanobiotechnology Laboratory, Advanced Technology Research and Application Center, Selcuk University, Konya 42075, Turkey;3. Department of Chemistry, Selcuk University, Konya 42075, Turkey;4. TÜB?TAK UME, Chemistry Group, Organic Chemistry Laboratories, 41470 Gebze, Kocaeli, Turkey;1. Education Center for Basic Chemistry Experiments, School of Science, Nanchang University, Nanchang 330031, PR China;2. School of Material Science and Engineering, Nanchang University, Nanchang 330031, PR China;3. State Key Laboratory of Analytical Chemistry for Life Science, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210008, PR China;4. School of Electrical and Electronic Engineering, Nanyang Technological University, Singapore 639798, Singapore |
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| Abstract: | The structural parameters of thin single-walled carbon nanotubes (SWCNTs) vs. chiral angle were investigated using molecular dynamics (MD) simulation. A comparison was made between nanotube radius obtained from MD simulation and that obtained from ideal rolling graphene model. Brenner empirical bond order potential was used to describe the interaction between carbon atoms. SWCNTs (n, m) with n + m = 6, 8, 10 and 12 were considered. It was observed that chiral nanotubes have three unequal bond lengths and three unequal bond angles, while for armchair and zigzag SWCNTs there are two unequal parameters. |
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