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

In English

Författare

  • Janine C. Swarbrick
  • Tsu-Chien Weng
  • Karina Schulte
  • Andrei N. Khlobystov
  • Pieter Glatzel

Summary, in English

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.

Publiceringsår

2010

Språk

Engelska

Sidor

9693-9699

Publikation/Tidskrift/Serie

Physical Chemistry Chemical Physics

Volym

12

Issue

33

Dokumenttyp

Artikel i tidskrift

Förlag

Royal Society of Chemistry

Ämne

  • Physical Sciences
  • Natural Sciences

Status

Published

ISBN/ISSN/Övrigt

  • ISSN: 1463-9084