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 language | English (US) |
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Pages (from-to) | 153-158 |
Number of pages | 6 |
Journal | Chemical Physics Letters |
Volume | 459 |
Issue number | 1-6 |
DOIs | |
State | Published - Jun 27 2008 |
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry