Discriminating between Metallic and Semiconducting Single-Walled Carbon Nanotubes Using Physisorbed Adsorbates: Role of Wavelike Charge-Density Fluctuations

Wang Gao, Yun Chen, and Qing Jiang
Phys. Rev. Lett. 117, 246101 – Published 9 December 2016
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Abstract

Discriminating between metallic (M) and semiconducting (S) single-walled carbon nanotubes (SWNTs) remains a fundamental challenge in the field of nanotechnology. We address this issue by studying the adsorption of the isotropic atoms Xe, Kr, and a highly anisotropic molecule n heptane on M- and S-SWNTs with density functional theory that includes many-body dispersion forces. We find that the distinct polarizabilities of M- and S-SWNTs exhibit significantly different physisorption properties, which are also strongly controlled by the SWNT’s diameter, adsorption site, adsorbate coverage, and the adsorbate’s anisotropy. These findings stem from the wavelike nature of charge-density fluctuations in SWNTs. Particularly, these results allow us to rationalize the unusual 3×3R300 phase of Kr atoms on small gap M-SWNTs and the double desorption peak temperatures of n heptane on M-SWNTs in experiments, and also propose the n heptane as an effective sensor for experimentally discriminating M- and S-SWNTs.

  • Figure
  • Figure
  • Received 24 April 2016

DOI:https://doi.org/10.1103/PhysRevLett.117.246101

© 2016 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied PhysicsAtomic, Molecular & Optical

Authors & Affiliations

Wang Gao, Yun Chen, and Qing Jiang*

  • Key Laboratory of Automobile Materials (Jilin University), Ministry of Education, Department of Materials Science and Engineering, Jilin University, Changchun 130022, China

  • *jiangq@jlu.edu.cn

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Issue

Vol. 117, Iss. 24 — 9 December 2016

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