Stacking interaction of cytosine with carbon nanotubes: MP2, DFT and Raman spectroscopy study

S. G. Stepanian, M. V. Karachevtsev, A. Yu Glamazda, V. A. Karachevtsev, L. Adamowicz

Research output: Contribution to journalArticle

53 Scopus citations

Abstract

We employed the Raman spectroscopy and the MP2 and DFT (with the MPWB1K, M05, M05-2X and MPW1B95 functionals) calculations to study the interaction of cytosine with SWCNTs (single-wall carbon nanotubes). The Raman spectra of SWCNT and SWCNT-cytosine films showed that the non-covalent interaction results in a down-shift of the frequency of the most intensive band of the SWCNT at 1590 cm-1 (the G-mode). The interaction energy in the complex formed by cytosine with a fragment of the zigzag(10, 0) SWCNT calculated at the MP2/6-311++G(2d,p) level of theory is -62.4 kJ/mol.

Original languageEnglish (US)
Pages (from-to)153-158
Number of pages6
JournalChemical Physics Letters
Volume459
Issue number1-6
DOIs
StatePublished - Jun 27 2008

ASJC Scopus subject areas

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

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