American Chemical Society
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Effects of Finite Carbon Nanotube Length on Sidewall Addition of Fluorine Atom and Methylene

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journal contribution
posted on 2004-03-04, 00:00 authored by Holger F. Bettinger
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 CH2 addition to the sidewall of (5,5) C30+10nH20 (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.