Raman spectra of hydrocarbons formed in carbon nanotubes - a theoretical study

J. Kürti, János Koltai, Bálint Gyimesi, Hans Kuzmany

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

Recent experimental results based on Raman spectroscopy and mass spectroscopy showed that an appropriate heat treatment of small diameter carbon nanotubes filled with ferrocene molecules results in the formation of hydrocarbon molecules. However, the exact nature of these molecules is still unknown. In order to find possible candidates, we performed density functional theory calculations of the structure, electronic transition energies, and Raman spectrum for a large set of hydrocarbon molecules, including oligoenes and polyaromatic hydrocarbons. To follow the effect of deuteration in the Raman spectra we varied the mass of hydrogen atom from 1 to 2 by 0.1 steps. With increasing mass, the position of the lines red shifted as expected. However, in some rare occasions, the intensity of the red shifted line dramatically decreased and at the same time, an originally weak line gained large intensity at a nearby higher frequency. This can be interpreted in an experiment as an apparent blue shift. From a comparison of the calculations with experiments, based on molecular weight, excitation energy, and Raman spectrum (for both hydrogenated and deuterated forms) either quaterrylene (dimer of perylene) or the dimer of the 3,4,9,10-perylenetetracarboxylic dianhydride (PTCDA) is the most likely product of the heat treatment.

Original languageEnglish
Pages (from-to)2541-2545
Number of pages5
JournalPhysica Status Solidi (B) Basic Research
Volume252
Issue number11
DOIs
Publication statusPublished - Nov 1 2015

Fingerprint

Carbon Nanotubes
Hydrocarbons
Raman scattering
Carbon nanotubes
hydrocarbons
carbon nanotubes
Raman spectra
Molecules
Dimers
molecules
energy spectra
heat treatment
Perylene
Heat treatment
dimers
Excitation energy
Electron transitions
blue shift
Electronic structure
Density functional theory

Keywords

  • Density functional theory
  • Hydrocarbons
  • Raman spectroscopy
  • Single-walled carbon nanotubes

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Cite this

Raman spectra of hydrocarbons formed in carbon nanotubes - a theoretical study. / Kürti, J.; Koltai, János; Gyimesi, Bálint; Kuzmany, Hans.

In: Physica Status Solidi (B) Basic Research, Vol. 252, No. 11, 01.11.2015, p. 2541-2545.

Research output: Contribution to journalArticle

Kürti, J. ; Koltai, János ; Gyimesi, Bálint ; Kuzmany, Hans. / Raman spectra of hydrocarbons formed in carbon nanotubes - a theoretical study. In: Physica Status Solidi (B) Basic Research. 2015 ; Vol. 252, No. 11. pp. 2541-2545.
@article{c9c1814294f245bc9a07baaa9f67d7fc,
title = "Raman spectra of hydrocarbons formed in carbon nanotubes - a theoretical study",
abstract = "Recent experimental results based on Raman spectroscopy and mass spectroscopy showed that an appropriate heat treatment of small diameter carbon nanotubes filled with ferrocene molecules results in the formation of hydrocarbon molecules. However, the exact nature of these molecules is still unknown. In order to find possible candidates, we performed density functional theory calculations of the structure, electronic transition energies, and Raman spectrum for a large set of hydrocarbon molecules, including oligoenes and polyaromatic hydrocarbons. To follow the effect of deuteration in the Raman spectra we varied the mass of hydrogen atom from 1 to 2 by 0.1 steps. With increasing mass, the position of the lines red shifted as expected. However, in some rare occasions, the intensity of the red shifted line dramatically decreased and at the same time, an originally weak line gained large intensity at a nearby higher frequency. This can be interpreted in an experiment as an apparent blue shift. From a comparison of the calculations with experiments, based on molecular weight, excitation energy, and Raman spectrum (for both hydrogenated and deuterated forms) either quaterrylene (dimer of perylene) or the dimer of the 3,4,9,10-perylenetetracarboxylic dianhydride (PTCDA) is the most likely product of the heat treatment.",
keywords = "Density functional theory, Hydrocarbons, Raman spectroscopy, Single-walled carbon nanotubes",
author = "J. K{\"u}rti and J{\'a}nos Koltai and B{\'a}lint Gyimesi and Hans Kuzmany",
year = "2015",
month = "11",
day = "1",
doi = "10.1002/pssb.201552359",
language = "English",
volume = "252",
pages = "2541--2545",
journal = "Physica Status Solidi (B): Basic Research",
issn = "0370-1972",
publisher = "Wiley-VCH Verlag",
number = "11",

}

TY - JOUR

T1 - Raman spectra of hydrocarbons formed in carbon nanotubes - a theoretical study

AU - Kürti, J.

AU - Koltai, János

AU - Gyimesi, Bálint

AU - Kuzmany, Hans

PY - 2015/11/1

Y1 - 2015/11/1

N2 - Recent experimental results based on Raman spectroscopy and mass spectroscopy showed that an appropriate heat treatment of small diameter carbon nanotubes filled with ferrocene molecules results in the formation of hydrocarbon molecules. However, the exact nature of these molecules is still unknown. In order to find possible candidates, we performed density functional theory calculations of the structure, electronic transition energies, and Raman spectrum for a large set of hydrocarbon molecules, including oligoenes and polyaromatic hydrocarbons. To follow the effect of deuteration in the Raman spectra we varied the mass of hydrogen atom from 1 to 2 by 0.1 steps. With increasing mass, the position of the lines red shifted as expected. However, in some rare occasions, the intensity of the red shifted line dramatically decreased and at the same time, an originally weak line gained large intensity at a nearby higher frequency. This can be interpreted in an experiment as an apparent blue shift. From a comparison of the calculations with experiments, based on molecular weight, excitation energy, and Raman spectrum (for both hydrogenated and deuterated forms) either quaterrylene (dimer of perylene) or the dimer of the 3,4,9,10-perylenetetracarboxylic dianhydride (PTCDA) is the most likely product of the heat treatment.

AB - Recent experimental results based on Raman spectroscopy and mass spectroscopy showed that an appropriate heat treatment of small diameter carbon nanotubes filled with ferrocene molecules results in the formation of hydrocarbon molecules. However, the exact nature of these molecules is still unknown. In order to find possible candidates, we performed density functional theory calculations of the structure, electronic transition energies, and Raman spectrum for a large set of hydrocarbon molecules, including oligoenes and polyaromatic hydrocarbons. To follow the effect of deuteration in the Raman spectra we varied the mass of hydrogen atom from 1 to 2 by 0.1 steps. With increasing mass, the position of the lines red shifted as expected. However, in some rare occasions, the intensity of the red shifted line dramatically decreased and at the same time, an originally weak line gained large intensity at a nearby higher frequency. This can be interpreted in an experiment as an apparent blue shift. From a comparison of the calculations with experiments, based on molecular weight, excitation energy, and Raman spectrum (for both hydrogenated and deuterated forms) either quaterrylene (dimer of perylene) or the dimer of the 3,4,9,10-perylenetetracarboxylic dianhydride (PTCDA) is the most likely product of the heat treatment.

KW - Density functional theory

KW - Hydrocarbons

KW - Raman spectroscopy

KW - Single-walled carbon nanotubes

UR - http://www.scopus.com/inward/record.url?scp=84946420305&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84946420305&partnerID=8YFLogxK

U2 - 10.1002/pssb.201552359

DO - 10.1002/pssb.201552359

M3 - Article

VL - 252

SP - 2541

EP - 2545

JO - Physica Status Solidi (B): Basic Research

JF - Physica Status Solidi (B): Basic Research

SN - 0370-1972

IS - 11

ER -