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, Ludwik Adamowicz

Research output: Contribution to journalArticle

51 Citations (Scopus)

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

Fingerprint

Carbon Nanotubes
Cytosine
Discrete Fourier transforms
Raman spectroscopy
carbon nanotubes
spectroscopy
interactions
functionals
Raman scattering
fragments
Raman spectra
shift

ASJC Scopus subject areas

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

Cite this

Stacking interaction of cytosine with carbon nanotubes : MP2, DFT and Raman spectroscopy study. / Stepanian, S. G.; Karachevtsev, M. V.; Glamazda, A. Yu; Karachevtsev, V. A.; Adamowicz, Ludwik.

In: Chemical Physics Letters, Vol. 459, No. 1-6, 27.06.2008, p. 153-158.

Research output: Contribution to journalArticle

Stepanian, S. G. ; Karachevtsev, M. V. ; Glamazda, A. Yu ; Karachevtsev, V. A. ; Adamowicz, Ludwik. / Stacking interaction of cytosine with carbon nanotubes : MP2, DFT and Raman spectroscopy study. In: Chemical Physics Letters. 2008 ; Vol. 459, No. 1-6. pp. 153-158.
@article{12938ce0ddd5400090d3b0096789692c,
title = "Stacking interaction of cytosine with carbon nanotubes: MP2, DFT and Raman spectroscopy study",
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.",
author = "Stepanian, {S. G.} and Karachevtsev, {M. V.} and Glamazda, {A. Yu} and Karachevtsev, {V. A.} and Ludwik Adamowicz",
year = "2008",
month = "6",
day = "27",
doi = "10.1016/j.cplett.2008.05.035",
language = "English (US)",
volume = "459",
pages = "153--158",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",
number = "1-6",

}

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, Ludwik

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.

UR - http://www.scopus.com/inward/record.url?scp=45649083529&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=45649083529&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2008.05.035

DO - 10.1016/j.cplett.2008.05.035

M3 - Article

VL - 459

SP - 153

EP - 158

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 1-6

ER -