Density functional theory calculations of the non-resonant and resonant X-ray emission spectroscopy of carbon fullerenes and nanotubes
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...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2018
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| Online Access: | http://eprints.nottingham.ac.uk/49855/ http://eprints.nottingham.ac.uk/49855/ http://eprints.nottingham.ac.uk/49855/ http://eprints.nottingham.ac.uk/49855/1/Nick%20Besley%20Density%20functional%20theory%20calculations.pdf |