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

doi:10.1016/j.cplett.2008.05.035

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

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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)
Pages (from-to)	153-158
Number of pages	6
Journal	Chemical Physics Letters
Volume	459
Issue number	1-6
DOIs	https://doi.org/10.1016/j.cplett.2008.05.035
State	Published - Jun 27 2008

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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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 L. Adamowicz",

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language = "English (US)",

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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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JO - Chemical Physics Letters

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

Abstract

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