Functionalization of carbon nanocones by free radicals: A theoretical study

Bartosz Trzaskowski, Abraham F. Jalbout, Ludwik Adamowicz

Research output: Contribution to journalArticle

13 Citations (Scopus)

Abstract

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.

Original languageEnglish (US)
Pages (from-to)314-318
Number of pages5
JournalChemical Physics Letters
Volume444
Issue number4-6
DOIs
StatePublished - Aug 27 2007

Fingerprint

free radicals
Free Radicals
Carbon
carbon
Atoms
atoms
Vibrational spectra
Computational methods
Discrete Fourier transforms
vibrational spectra
Cones
cones
apexes
Substitution reactions
substitutes
Geometry
geometry

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces
  • Condensed Matter Physics

Cite this

Functionalization of carbon nanocones by free radicals : A theoretical study. / Trzaskowski, Bartosz; Jalbout, Abraham F.; Adamowicz, Ludwik.

In: Chemical Physics Letters, Vol. 444, No. 4-6, 27.08.2007, p. 314-318.

Research output: Contribution to journalArticle

Trzaskowski, Bartosz ; Jalbout, Abraham F. ; Adamowicz, Ludwik. / Functionalization of carbon nanocones by free radicals : A theoretical study. In: Chemical Physics Letters. 2007 ; Vol. 444, No. 4-6. pp. 314-318.
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