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Electronic structure changes in cobalt phthalocyanine due to nanotube encapsulation probed using resonant inelastic X-ray scattering

Swarbrick, Janine C.; Weng, Tsu-Chien; Schulte, Karina LU ; Khlobystov, Andrei N. and Glatzel, Pieter (2010) In Physical Chemistry Chemical Physics 12(33). p.9693-9699
Abstract
The electronic structure of cobalt phthalocyanine (CoPc) changes upon encapsulation inside multi-walled carbon nanotubes (CoPc@MWNT), as detected in this research using Co-K-edge X-ray absorption near-edge structure spectroscopy (XANES) and Co-K alpha(1) resonant inelastic X-ray scattering (RIXS). The CoPc molecules are no longer planar once inside the nanotubes, and the molecular symmetry is found to change upon encapsulation from D-4h to C-4v symmetry. This change of symmetry increases the amount of p-d orbital mixing, which is seen in the spectra as a change in peak intensity. Energy shifts are also seen between CoPc and CoPc@MWNT, showing that Co in the encapsulated species is more oxidized due to electron donation from the... (More)
The electronic structure of cobalt phthalocyanine (CoPc) changes upon encapsulation inside multi-walled carbon nanotubes (CoPc@MWNT), as detected in this research using Co-K-edge X-ray absorption near-edge structure spectroscopy (XANES) and Co-K alpha(1) resonant inelastic X-ray scattering (RIXS). The CoPc molecules are no longer planar once inside the nanotubes, and the molecular symmetry is found to change upon encapsulation from D-4h to C-4v symmetry. This change of symmetry increases the amount of p-d orbital mixing, which is seen in the spectra as a change in peak intensity. Energy shifts are also seen between CoPc and CoPc@MWNT, showing that Co in the encapsulated species is more oxidized due to electron donation from the phthalocyanine molecule to the surrounding nanotube. Trends seen in the spectra between CoPc and CoPc@MWNT can be calculated using density functional theory (DFT), which shows the molecular orbitals involved in different spectral features. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Physical Chemistry Chemical Physics
volume
12
issue
33
pages
9693 - 9699
publisher
Royal Society of Chemistry
external identifiers
  • wos:000281007200016
  • scopus:77955863843
ISSN
1463-9084
DOI
10.1039/c002501a
language
English
LU publication?
yes
id
755bd4d6-ff1a-47d5-9dce-d1d2885c1f4c (old id 1673606)
date added to LUP
2010-09-23 09:25:12
date last changed
2018-05-29 11:46:43
@article{755bd4d6-ff1a-47d5-9dce-d1d2885c1f4c,
  abstract     = {The electronic structure of cobalt phthalocyanine (CoPc) changes upon encapsulation inside multi-walled carbon nanotubes (CoPc@MWNT), as detected in this research using Co-K-edge X-ray absorption near-edge structure spectroscopy (XANES) and Co-K alpha(1) resonant inelastic X-ray scattering (RIXS). The CoPc molecules are no longer planar once inside the nanotubes, and the molecular symmetry is found to change upon encapsulation from D-4h to C-4v symmetry. This change of symmetry increases the amount of p-d orbital mixing, which is seen in the spectra as a change in peak intensity. Energy shifts are also seen between CoPc and CoPc@MWNT, showing that Co in the encapsulated species is more oxidized due to electron donation from the phthalocyanine molecule to the surrounding nanotube. Trends seen in the spectra between CoPc and CoPc@MWNT can be calculated using density functional theory (DFT), which shows the molecular orbitals involved in different spectral features.},
  author       = {Swarbrick, Janine C. and Weng, Tsu-Chien and Schulte, Karina and Khlobystov, Andrei N. and Glatzel, Pieter},
  issn         = {1463-9084},
  language     = {eng},
  number       = {33},
  pages        = {9693--9699},
  publisher    = {Royal Society of Chemistry},
  series       = {Physical Chemistry Chemical Physics},
  title        = {Electronic structure changes in cobalt phthalocyanine due to nanotube encapsulation probed using resonant inelastic X-ray scattering},
  url          = {http://dx.doi.org/10.1039/c002501a},
  volume       = {12},
  year         = {2010},
}