Combined Raman scattering and ab initio investigation of the interaction between pyrene and carbon SWNT

S. G. Stepanian, V. A. Karachevtsev, A. Yu Glamazda, U. Dettlaff-Weglikowska, Ludwik Adamowicz

Research output: Contribution to journalArticle

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Abstract

Raman spectra of HiPco SWNT and SWNT-pyrene films were measured in the 160-1800 cm-1 range. Due to the non-covalent interaction between SWNT and pyrene the most intensive component of the SWNT G mode (1590 cm-1) is downshifted by 2 cm-1 and becomes narrower. Also the intensity of the low-frequency component of the G mode (1550 cm-1) decreases by about 30%. Structures and interaction energies in the complexes of pyrene and zigzag (n, 0) SWNTs [6 ≤ n ≤ 20] were determined at the MP2 level of theory. The BSSE-free geometry optimization of the pyrene-zigzag (12,0) SWNT complex converged to a structure with a 1/2-staggered conformation and with an intermolecular distance of 3.5 Å. The BSSE-free interaction energy in the complex is -30.8 kJ mol-1. Increasing of the nanotube diameter leads to a higher interaction energy. This energy becomes equal to -37.2 kJ mol-1 in the case of a planar carbon surface.

Original languageEnglish (US)
Pages (from-to)2609-2614
Number of pages6
JournalMolecular Physics
Volume101
Issue number16
StatePublished - Aug 20 2003

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Raman Spectrum Analysis
pyrenes
Raman scattering
Carbon
Raman spectra
carbon
interactions
high energy interactions
Nanotubes
Conformations
energy
nanotubes
low frequencies
optimization
Geometry
pyrene
geometry

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Stepanian, S. G., Karachevtsev, V. A., Glamazda, A. Y., Dettlaff-Weglikowska, U., & Adamowicz, L. (2003). Combined Raman scattering and ab initio investigation of the interaction between pyrene and carbon SWNT. Molecular Physics, 101(16), 2609-2614.

Combined Raman scattering and ab initio investigation of the interaction between pyrene and carbon SWNT. / Stepanian, S. G.; Karachevtsev, V. A.; Glamazda, A. Yu; Dettlaff-Weglikowska, U.; Adamowicz, Ludwik.

In: Molecular Physics, Vol. 101, No. 16, 20.08.2003, p. 2609-2614.

Research output: Contribution to journalArticle

Stepanian, SG, Karachevtsev, VA, Glamazda, AY, Dettlaff-Weglikowska, U & Adamowicz, L 2003, 'Combined Raman scattering and ab initio investigation of the interaction between pyrene and carbon SWNT', Molecular Physics, vol. 101, no. 16, pp. 2609-2614.
Stepanian SG, Karachevtsev VA, Glamazda AY, Dettlaff-Weglikowska U, Adamowicz L. Combined Raman scattering and ab initio investigation of the interaction between pyrene and carbon SWNT. Molecular Physics. 2003 Aug 20;101(16):2609-2614.
Stepanian, S. G. ; Karachevtsev, V. A. ; Glamazda, A. Yu ; Dettlaff-Weglikowska, U. ; Adamowicz, Ludwik. / Combined Raman scattering and ab initio investigation of the interaction between pyrene and carbon SWNT. In: Molecular Physics. 2003 ; Vol. 101, No. 16. pp. 2609-2614.
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N2 - Raman spectra of HiPco SWNT and SWNT-pyrene films were measured in the 160-1800 cm-1 range. Due to the non-covalent interaction between SWNT and pyrene the most intensive component of the SWNT G mode (1590 cm-1) is downshifted by 2 cm-1 and becomes narrower. Also the intensity of the low-frequency component of the G mode (1550 cm-1) decreases by about 30%. Structures and interaction energies in the complexes of pyrene and zigzag (n, 0) SWNTs [6 ≤ n ≤ 20] were determined at the MP2 level of theory. The BSSE-free geometry optimization of the pyrene-zigzag (12,0) SWNT complex converged to a structure with a 1/2-staggered conformation and with an intermolecular distance of 3.5 Å. The BSSE-free interaction energy in the complex is -30.8 kJ mol-1. Increasing of the nanotube diameter leads to a higher interaction energy. This energy becomes equal to -37.2 kJ mol-1 in the case of a planar carbon surface.

AB - Raman spectra of HiPco SWNT and SWNT-pyrene films were measured in the 160-1800 cm-1 range. Due to the non-covalent interaction between SWNT and pyrene the most intensive component of the SWNT G mode (1590 cm-1) is downshifted by 2 cm-1 and becomes narrower. Also the intensity of the low-frequency component of the G mode (1550 cm-1) decreases by about 30%. Structures and interaction energies in the complexes of pyrene and zigzag (n, 0) SWNTs [6 ≤ n ≤ 20] were determined at the MP2 level of theory. The BSSE-free geometry optimization of the pyrene-zigzag (12,0) SWNT complex converged to a structure with a 1/2-staggered conformation and with an intermolecular distance of 3.5 Å. The BSSE-free interaction energy in the complex is -30.8 kJ mol-1. Increasing of the nanotube diameter leads to a higher interaction energy. This energy becomes equal to -37.2 kJ mol-1 in the case of a planar carbon surface.

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