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

S. G. Stepanian, V. A. Karachevtsev, A. Y. Glamazda, U. Dettlaff-Weglikowska, L. Adamowicz

Research output: Contribution to journalArticle

34 Scopus citations

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 1/2staggered 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
DOIs
StatePublished - Aug 2003

ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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