Comparison of noncovalent interactions of zigzag and armchair carbon nanotubes with heterocyclic and aromatic compounds: Imidazole and benzene, imidazophenazines, and tetracene

Eugene S. Zarudnev, Stepan G. Stepanian, Ludwik Adamowicz, Victor S. Leontiev, Victor A. Karachevtsev

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

We study non-covalent functionalization of SWCNT by linear heterocyclic compounds such as imidazophenazine (F1) and its derivatives (F2–F4). MP2 and DFT/M05-2X quantum-chemical methods are used to determine the structures and the interaction energies of complexes formed by F1–F4 with the zigzag(10,10) and armchair(6,6) nanotubes. The calculations show that for small diameter nanotubes the binding energies with zigzag nanotubes are stronger than with armchair nanotubes. But above the diameter of 1.4 nm the interaction energies for the armchair nanotubes become larger than for the zigzag nanotubes. Experimental measurements demonstrates that the ratio of the integral intensity of the resonance Raman bands assigned to the RBM modes of semiconducting nanotubes to the integral intensity of the metallic nanotubes increases for supernatant of SWCNT:F4 (1,2,3-triazole-[4,5-d]-phenazine) hybrids solved in 1-Methyl-2-pyrrolidone as compared to this ratio in sediment samples. It demonstrates that the linear heterocyclic compounds can be used for separating SWCNTs with different electron-conduction types.

Original languageEnglish (US)
Pages (from-to)68-77
Number of pages10
JournalChemical Physics
Volume483-484
DOIs
StatePublished - Feb 1 2017

Fingerprint

heterocyclic compounds
Carbon Nanotubes
aromatic compounds
Aromatic compounds
Benzene
imidazoles
Nanotubes
nanotubes
carbon nanotubes
benzene
interactions
Heterocyclic Compounds
Triazoles
imidazole
naphthacene
Binding energy
Discrete Fourier transforms
conduction electrons
Sediments
sediments

Keywords

  • Carbon nanotube
  • DFT
  • Interaction energy
  • Nanostructure
  • Phenazine derivatives
  • Raman spectroscopy

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Comparison of noncovalent interactions of zigzag and armchair carbon nanotubes with heterocyclic and aromatic compounds : Imidazole and benzene, imidazophenazines, and tetracene. / Zarudnev, Eugene S.; Stepanian, Stepan G.; Adamowicz, Ludwik; Leontiev, Victor S.; Karachevtsev, Victor A.

In: Chemical Physics, Vol. 483-484, 01.02.2017, p. 68-77.

Research output: Contribution to journalArticle

@article{c79b70702c3e413290f082d8acf1a650,
title = "Comparison of noncovalent interactions of zigzag and armchair carbon nanotubes with heterocyclic and aromatic compounds: Imidazole and benzene, imidazophenazines, and tetracene",
abstract = "We study non-covalent functionalization of SWCNT by linear heterocyclic compounds such as imidazophenazine (F1) and its derivatives (F2–F4). MP2 and DFT/M05-2X quantum-chemical methods are used to determine the structures and the interaction energies of complexes formed by F1–F4 with the zigzag(10,10) and armchair(6,6) nanotubes. The calculations show that for small diameter nanotubes the binding energies with zigzag nanotubes are stronger than with armchair nanotubes. But above the diameter of 1.4 nm the interaction energies for the armchair nanotubes become larger than for the zigzag nanotubes. Experimental measurements demonstrates that the ratio of the integral intensity of the resonance Raman bands assigned to the RBM modes of semiconducting nanotubes to the integral intensity of the metallic nanotubes increases for supernatant of SWCNT:F4 (1,2,3-triazole-[4,5-d]-phenazine) hybrids solved in 1-Methyl-2-pyrrolidone as compared to this ratio in sediment samples. It demonstrates that the linear heterocyclic compounds can be used for separating SWCNTs with different electron-conduction types.",
keywords = "Carbon nanotube, DFT, Interaction energy, Nanostructure, Phenazine derivatives, Raman spectroscopy",
author = "Zarudnev, {Eugene S.} and Stepanian, {Stepan G.} and Ludwik Adamowicz and Leontiev, {Victor S.} and Karachevtsev, {Victor A.}",
year = "2017",
month = "2",
day = "1",
doi = "10.1016/j.chemphys.2016.11.011",
language = "English (US)",
volume = "483-484",
pages = "68--77",
journal = "Chemical Physics",
issn = "0301-0104",
publisher = "Elsevier",

}

TY - JOUR

T1 - Comparison of noncovalent interactions of zigzag and armchair carbon nanotubes with heterocyclic and aromatic compounds

T2 - Imidazole and benzene, imidazophenazines, and tetracene

AU - Zarudnev, Eugene S.

AU - Stepanian, Stepan G.

AU - Adamowicz, Ludwik

AU - Leontiev, Victor S.

AU - Karachevtsev, Victor A.

PY - 2017/2/1

Y1 - 2017/2/1

N2 - We study non-covalent functionalization of SWCNT by linear heterocyclic compounds such as imidazophenazine (F1) and its derivatives (F2–F4). MP2 and DFT/M05-2X quantum-chemical methods are used to determine the structures and the interaction energies of complexes formed by F1–F4 with the zigzag(10,10) and armchair(6,6) nanotubes. The calculations show that for small diameter nanotubes the binding energies with zigzag nanotubes are stronger than with armchair nanotubes. But above the diameter of 1.4 nm the interaction energies for the armchair nanotubes become larger than for the zigzag nanotubes. Experimental measurements demonstrates that the ratio of the integral intensity of the resonance Raman bands assigned to the RBM modes of semiconducting nanotubes to the integral intensity of the metallic nanotubes increases for supernatant of SWCNT:F4 (1,2,3-triazole-[4,5-d]-phenazine) hybrids solved in 1-Methyl-2-pyrrolidone as compared to this ratio in sediment samples. It demonstrates that the linear heterocyclic compounds can be used for separating SWCNTs with different electron-conduction types.

AB - We study non-covalent functionalization of SWCNT by linear heterocyclic compounds such as imidazophenazine (F1) and its derivatives (F2–F4). MP2 and DFT/M05-2X quantum-chemical methods are used to determine the structures and the interaction energies of complexes formed by F1–F4 with the zigzag(10,10) and armchair(6,6) nanotubes. The calculations show that for small diameter nanotubes the binding energies with zigzag nanotubes are stronger than with armchair nanotubes. But above the diameter of 1.4 nm the interaction energies for the armchair nanotubes become larger than for the zigzag nanotubes. Experimental measurements demonstrates that the ratio of the integral intensity of the resonance Raman bands assigned to the RBM modes of semiconducting nanotubes to the integral intensity of the metallic nanotubes increases for supernatant of SWCNT:F4 (1,2,3-triazole-[4,5-d]-phenazine) hybrids solved in 1-Methyl-2-pyrrolidone as compared to this ratio in sediment samples. It demonstrates that the linear heterocyclic compounds can be used for separating SWCNTs with different electron-conduction types.

KW - Carbon nanotube

KW - DFT

KW - Interaction energy

KW - Nanostructure

KW - Phenazine derivatives

KW - Raman spectroscopy

UR - http://www.scopus.com/inward/record.url?scp=84998610955&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84998610955&partnerID=8YFLogxK

U2 - 10.1016/j.chemphys.2016.11.011

DO - 10.1016/j.chemphys.2016.11.011

M3 - Article

AN - SCOPUS:84998610955

VL - 483-484

SP - 68

EP - 77

JO - Chemical Physics

JF - Chemical Physics

SN - 0301-0104

ER -