Abstract
Carbon nanotubes (CNTs) have been investigated widely from fundamental physics and chemistry to applicable systems since they show unique and outstanding properties such as high electrical conductivity and optical transparency. This chapter reviews the first-principles density-functional study that reveals formation, stability, reactivity, and electronic properties of defects and impurities in CNT. This chapter begins with discussion of the stabilities and the electronic properties of various defect configurations in CNT induced by substitutional doping. Then, it also discusses adsorption effects of various molecules including toxic and environmentally polluting molecules on energetics, electronic properties, and transport of CNT and the possibilities for detecting those molecules individually. Furthermore, the curvature effects of nanotubes are revealed by comparing CNT with graphene.
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Acknowledgments
This work was partly supported by MEXT Elements Strategy Initiative to Form Core Research Center through Tokodai Institute for Element Strategy (Grant Number JPMXP0112101001), JSPS KAKENHI Grant Numbers JP17K05053 and JP21K04876. Computations were partly done at Institute for Solid State Physics, the University of Tokyo.
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Fujimoto, Y. (2022). Chemistry and Physics of Carbon Nanotube Structures. In: Abraham, J., Thomas, S., Kalarikkal, N. (eds) Handbook of Carbon Nanotubes. Springer, Cham. https://doi.org/10.1007/978-3-030-91346-5_54
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DOI: https://doi.org/10.1007/978-3-030-91346-5_54
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