Density functional theory calculations of the non-resonant and resonant X-ray emission spectroscopy of carbon fullerenes and nanotubes

Magnus W.D. Hanson-Heine, Michael W. George, Nicholas A. Besley

Research output: Journal PublicationArticlepeer-review

7 Citations (Scopus)

Abstract

The non-resonant X-ray emission spectroscopy of fullerenes and carbon nanotubes is studied with density functional theory in conjunction with short-range corrected functionals. For C60 and C70 the X-ray emission spectra are insensitive to modest structural changes, and absorption onto the fullerene cage has the greatest effect with a broader less structured band observed with the high energy π band reduced in intensity. For carbon nanotubes the X-ray emission spectra are shown to be weakly dependent on the length and chirality of the nanotube. However, some variation with the diameter of the tube is observed in both resonant and non-resonant spectra.

Original languageEnglish
Pages (from-to)119-124
Number of pages6
JournalChemical Physics Letters
Volume696
DOIs
Publication statusPublished - 16 Mar 2018

Keywords

  • Carbon nanotubes
  • Density functional theory
  • Fullerenes
  • X-ray emission spectroscopy

ASJC Scopus subject areas

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

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