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

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

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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 ⇡ 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.

Journal Article Type Article
Journal Chemical Physics Letters
Print ISSN 0009-2614
Electronic ISSN 0009-2614
Publisher Elsevier
Peer Reviewed Peer Reviewed
APA6 Citation Hanson-Heine, M. W., George, M. W., & Besley, N. A. (in press). Density functional theory calculations of the non-resonant and resonant X-ray emission spectroscopy of carbon fullerenes and nanotubes. Chemical Physics Letters, https://doi.org/10.1016/j.cplett.2018.02.028
DOI https://doi.org/10.1016/j.cplett.2018.02.028
Keywords X-ray emission spectroscopy, fullerenes, carbon nanotubes,
density functional theory
Publisher URL https://www.sciencedirect.com/science/article/pii/S0009261418301131
Copyright Statement Copyright information regarding this work can be found at the following address: http://eprints.nottingh.../end_user_agreement.pdf

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Copyright Statement
Copyright information regarding this work can be found at the following address: http://eprints.nottingham.ac.uk/end_user_agreement.pdf





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