Fluorinated single-wall carbon nanotubes

Konstantin N. Kudin, Holger F. Bettinger, and Gustavo E. Scuseria
Phys. Rev. B 63, 045413 – Published 9 January 2001
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Abstract

Fluorinated armchair (10,10) and zigzag (18,0) single-wall carbon nanotubes (F-SWNT) of C2F stoichiometry with five different fluorine atom decorations are studied using density-functional theory and periodic boundary conditions. The most stable armchair F-SWNT isomers (1a and 5a) are metallic and have π bond chains parallel to the tube axis. Isomer 5a carries every second fluorine atom inside the tube and is 5kcalmol1 more stable than 1a. Fluorinated zigzag tubes are not metallic. The isomer with helical zigzag conjugated π bonds is the most stable zigzag F-SWNT, but is less stable than 1a. Depending on the fluorination pattern and the tube chirality, the band gaps of the F-SWNT’s vary from 2.7 to 0 eV.

  • Received 6 July 2000

DOI:https://doi.org/10.1103/PhysRevB.63.045413

©2001 American Physical Society

Authors & Affiliations

Konstantin N. Kudin, Holger F. Bettinger, and Gustavo E. Scuseria

  • Department of Chemistry MS-60, and Center for Nanoscale Science and Technology, P.O. Box 1892, Rice University, Houston, Texas 77251-1892

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Issue

Vol. 63, Iss. 4 — 15 January 2001

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