American Chemical Society
ja010977j_si_001.pdf (1.36 MB)

Thermochemistry of Fluorinated Single Wall Carbon Nanotubes

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journal contribution
posted on 2001-12-19, 00:00 authored by Holger F. Bettinger, Konstantin N. Kudin, Gustavo E. Scuseria
The gradient corrected Perdew−Burke−Ernzerhof density functional in conjunction with a 3-21G basis set and periodic boundary conditions was employed to investigate the geometries and energies of C2F fluorinated armchair single wall carbon nanotubes (F−SWNT's) with diameters ranging from 16.4 to 4.2 Å [(12,12) to (3,3)] as well as a C2F graphene sheet fluorinated on one side only. Using an isodesmic equation, we find that the thermodynamic stability of F−SWNT's increases with decreasing tube diameter. On the other hand, the mean bond dissociation energies of the C−F bonds increase as the tubes become thinner. The C−F bonds in the (5,5) F−SWNT's are about as strong as those in graphite fluoride (CF)n and are also covalent albeit slightly (<0.04 Å) stretched. Whereas a fluorine atom is found not to bind covalently to the concave surface of [60]fullerene, endohedral covalent binding is possible inside a (5,5) SWNT despite a diameter similar to that of the C60 cage.