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CARBONLETT, vol. 28, no. 1, pp.60-65, 2018

DOI: http://dx.doi.org/ DOI:10.5714/CL.2018.28.060

Electronic transport properties of linear carbon chains encapsulated inside single-walled carbon nanotubes

Tomohiro Tojo1,♠, Cheon Soo Kang2, Takuya Hayashi2, and Yoong Ahm Kim3,4,♠

Affiliation: 1Department of Electrical and Electronic Information Engineering, Toyohashi University of Technology, Toyohashi 441-8580, Japan
2Faculty of Engineering, Shinshu University, Nagano 380-0928, Japan
3Department of Polymer Engineering, Graduate School, School of Polymer Science and Engineering & Alan G. MacDiarmid Energy Research Institute, Chonnam National University, Gwangju 61186, Korea
4Institute for Biomedical Sciences, Interdisciplinary Cluster for Cutting Edge Research, Shinshu University, Matsumoto 390-8621, Japan

Abstract: Linear carbon chains (LCCs) encapsulated inside the hollow cores of carbon nanotubes (CNTs) have been experimentally synthesized and structurally characterized by Raman spectroscopy and transmission electron microscopy. However, in terms of electronic conductivity, their transportation mechanism has not been investigated theoretically or experimentally. In this study, the density of states and quantum conductance spectra were simulated through density functional theory combined with the non-equilibrium Green function method. The encapsulated LCCs inside (5,5), (6,4), and (9,0) single-walled carbon nanotubes (SWCNTs) exhibited a drastic change from metallic to semiconducting or from semiconducting to metallic due to the strong charge transfer between them. On the other hand, the electronic change in the conductance value of LCCs encapsulated inside the (7,4) SWCNT were in good agreement with the superposition of the individual SWCNTs and the isolated LCCs owing to the weak charge transfer.

Keyword: linear carbon chains, single-walled carbon nanotubes, quantum conductance, non-equilibrium Green function method