Effects of finite carbon nanotube length on sidewall addition of fluorine atom and methylene.
Density functional computations (PBE and B3LYP) in conjunction with 3-21G and 6-31G basis sets are used to determine the energy of fluorine atom and CH(2) addition to the sidewall of (5,5) C(30+10)(n)()H(20) (n = 0, 1, 2.18) carbon nanotube slabs. A pronounced oscillation of the addition energy is found for fluorine atom addition, while oscillations are significantly damped for carbene addition due to the insertion into CC bonds. [structure: see text]
Bettinger
Holger F
HF
Lehrstuhl für Organische Chemie 2, Ruhr-Universität Bochum, 44780 Bochum, Germany. holger.bettinger@rub.de