Structure and electronic properties of deformed single-walled carbon nanotubes: quantum calculations |
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| Authors: | Somphob Thompho Oraphan Saengsawang Thanyada Rungrotmongkol Nawee Kungwan Supot Hannongbua |
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| Institution: | 1.Computational Chemistry Unit Cell, Department of Chemistry, Faculty of Science,Chulalongkorn University,Bangkok,Thailand;2.PTT Public Company Limited,Chatuchak Bangkok,Thailand;3.Biocatalyst and Environmental Biotechnology Research unit, Department of Biochemistry, Faculty of Science,Chulalongkorn University,Bangkok,Thailand;4.Ph.D. Program in Bioinformatics and Computational Biology, Faculty of Science,Chulalongkorn University,Bangkok,Thailand;5.Department of Chemistry, Faculty of Science,Chiang Mai University,Chiang Mai,Thailand |
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| Abstract: | The electronic properties of single-walled carbon nanotubes (SWCNTs) can be modified by deforming their structure under high pressure. The aim of this study was to use quantum calculations to investigate one such property, the energy band gap, in relation to molecular structures of armchair and zigzag SWCNTs of various sizes and shapes deformed by applied forces. To model the increase in pressure, the degree of flatness (η) of the SWCNTs was adjusted as the primary parameter. The calculations gave accurate C-C bond lengths of the SWCNTs in their distorted states; these distortions significantly affected the electronic properties, especially the energy band gap of the SWCNTs. These results may contribute to a more refined design of new nano-electronic devices. |
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