TY - JOUR
T1 - Stacking interaction of cytosine with carbon nanotubes
T2 - MP2, DFT and Raman spectroscopy study
AU - Stepanian, S. G.
AU - Karachevtsev, M. V.
AU - Glamazda, A. Yu
AU - Karachevtsev, V. A.
AU - Adamowicz, L.
PY - 2008/6/27
Y1 - 2008/6/27
N2 - 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.
AB - 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.
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U2 - 10.1016/j.cplett.2008.05.035
DO - 10.1016/j.cplett.2008.05.035
M3 - Article
AN - SCOPUS:45649083529
VL - 459
SP - 153
EP - 158
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 1-6
ER -