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

Autor:	Bettinger, H. F.
Zdroj:	Organic Letters; March 2004, Vol. 6 Issue: 5 p731-734, 4p
Abstrakt:	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.
Databáze:	Supplemental Index
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