Abstract
Fluorinated armchair (10,10) and zigzag (18,0) single-wall carbon nanotubes (F-SWNT) of stoichiometry with five different fluorine atom decorations are studied using density-functional theory and periodic boundary conditions. The most stable armchair F-SWNT isomers and are metallic and have bond chains parallel to the tube axis. Isomer carries every second fluorine atom inside the tube and is more stable than Fluorinated zigzag tubes are not metallic. The isomer with helical zigzag conjugated bonds is the most stable zigzag F-SWNT, but is less stable than 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