TY - JOUR
T1 - Functionalization of carbon nanocones by free radicals
T2 - A theoretical study
AU - Trzaskowski, Bartosz
AU - Jalbout, Abraham F.
AU - Adamowicz, Ludwik
PY - 2007/8/27
Y1 - 2007/8/27
N2 - Methyl-functionalized carbon nanocones of different geometries have been investigated using UFF, AM1, PM3, HF and DFT computational methods. It is shown that carbon atoms at the apices of the nanocones are more reactive the other carbon atoms in the cones. The results of this investigation suggest that it may be possible to selectively functionalize some nanocone carbon atoms by radicals, thus synthesizing novel systems with interesting properties. Additionally, vibrational spectra of methyl-functionalized nanocones have been calculated and analyzed. The results suggest the IR spectra of substituted nanocones should show at which position the substitution occurred.
AB - Methyl-functionalized carbon nanocones of different geometries have been investigated using UFF, AM1, PM3, HF and DFT computational methods. It is shown that carbon atoms at the apices of the nanocones are more reactive the other carbon atoms in the cones. The results of this investigation suggest that it may be possible to selectively functionalize some nanocone carbon atoms by radicals, thus synthesizing novel systems with interesting properties. Additionally, vibrational spectra of methyl-functionalized nanocones have been calculated and analyzed. The results suggest the IR spectra of substituted nanocones should show at which position the substitution occurred.
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U2 - 10.1016/j.cplett.2007.07.045
DO - 10.1016/j.cplett.2007.07.045
M3 - Article
AN - SCOPUS:34547736977
SN - 0009-2614
VL - 444
SP - 314
EP - 318
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 4-6
ER -