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 language | English |
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Pages (from-to) | 119-124 |
Number of pages | 6 |
Journal | Chemical Physics Letters |
Volume | 696 |
DOIs | |
Publication status | Published - 16 Mar 2018 |
Keywords
- Carbon nanotubes
- Density functional theory
- Fullerenes
- X-ray emission spectroscopy
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry