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Structure and electronic properties of deformed single-walled carbon nanotubes: quantum calculations

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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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Acknowledgments

We acknowledge financial support from the 90th Anniversary of Chulalongkorn University Fund (Ratchadaphiseksomphot Endowment Fund) and National Research University Project, Office of Higher Education Commission (WCU-031-AM-57). TR thanks the Thailand Research Fund (IRG5780008). The Computational Chemistry Unit Cell (CCUC) at the Department of Chemistry, Faculty of Science, Chulalongkorn University, is acknowledged for computer resources and other facilities.

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Authors and Affiliations

  1. Computational Chemistry Unit Cell, Department of Chemistry, Faculty of Science, Chulalongkorn University, Bangkok, 10330, Thailand

    Somphob Thompho & Supot Hannongbua

  2. PTT Public Company Limited, 555 Vibhavadi Rangsit Road, Chatuchak Bangkok, 10900, Thailand

    Oraphan Saengsawang

  3. Biocatalyst and Environmental Biotechnology Research unit, Department of Biochemistry, Faculty of Science, Chulalongkorn University, Bangkok, 10330, Thailand

    Thanyada Rungrotmongkol

  4. Ph.D. Program in Bioinformatics and Computational Biology, Faculty of Science, Chulalongkorn University, Bangkok, 10330, Thailand

    Thanyada Rungrotmongkol

  5. Department of Chemistry, Faculty of Science, Chiang Mai University, 239 Huay Kaew Road, Muang District, Chiang Mai, 50200, Thailand

    Nawee Kungwan

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  1. Somphob Thompho
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  2. Oraphan Saengsawang
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  3. Thanyada Rungrotmongkol
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  5. Supot Hannongbua
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Correspondence to Supot Hannongbua.

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Thompho, S., Saengsawang, O., Rungrotmongkol, T. et al. Structure and electronic properties of deformed single-walled carbon nanotubes: quantum calculations. Struct Chem 29, 39–47 (2018). https://doi.org/10.1007/s11224-017-0999-7

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  • DOI: https://doi.org/10.1007/s11224-017-0999-7

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