Novel single-walled carbon nanotubes periodically embedded with four- and eight-membered rings

Xiao-Ning Wang; Jun-Zhe Lu; Heng-Jiang Zhu; Fang-Fang Li; Miao-Miao Ma; Gui-Ping Tan

doi:10.1007/s11467-018-0792-0

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Engineering | CAE ›› 2018, Vol. 13 ›› Issue (4) : 136106. DOI: 10.1007/s11467-018-0792-0

RESEARCH ARTICLE

Novel single-walled carbon nanotubes periodically embedded with four- and eight-membered rings

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Abstract

Based on experimental results, we obtain five types of single-walled carbon nanotube (SWNT) clusters with different chirality indices and diameters using density functional theory (DFT). We then obtain the corresponding SWNTs by using periodic boundary conditions. Studies of the stability and electronic properties show that the stability of the novel SWNTs is independent of the chirality index and relates only to the tube diameter; larger diameters correspond to more stable SWNTs. The electronic properties all show metallic characteristics independent of the chirality indices and tube diameters, thereby promoting the application of metallic-type SWNTs.

Keywords

four- and eight-membered rings / novel SWNTs / stability / electronic properties

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Xiao-Ning Wang, Jun-Zhe Lu, Heng-Jiang Zhu, Fang-Fang Li, Miao-Miao Ma, Gui-Ping Tan. Novel single-walled carbon nanotubes periodically embedded with four- and eight-membered rings. Front. Phys., 2018, 13(4): 136106 https://doi.org/10.1007/s11467-018-0792-0

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