Functionalization of carbon nanocones by free radicals: A theoretical study

Bartosz Trzaskowski, Abraham F. Jalbout, Ludwik Adamowicz

Research output: Contribution to journalArticle

13 Scopus citations

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

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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