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...
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| Format: | Article |
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Elsevier
2018
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| Online Access: | https://eprints.nottingham.ac.uk/49855/ |
| _version_ | 1848798094398849024 |
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| author | Hanson-Heine, Magnus W.D. George, Michael W. Besley, Nicholas A. |
| author_facet | Hanson-Heine, Magnus W.D. George, Michael W. Besley, Nicholas A. |
| author_sort | Hanson-Heine, Magnus W.D. |
| building | Nottingham Research Data Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-14T20:14:18Z |
| format | Article |
| id | nottingham-49855 |
| institution | University of Nottingham Malaysia Campus |
| institution_category | Local University |
| last_indexed | 2025-11-14T20:14:18Z |
| publishDate | 2018 |
| publisher | Elsevier |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | nottingham-498552020-05-04T19:33:08Z https://eprints.nottingham.ac.uk/49855/ 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. 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. Elsevier 2018-02-19 Article PeerReviewed Hanson-Heine, Magnus W.D., George, Michael W. and Besley, Nicholas A. (2018) Density functional theory calculations of the non-resonant and resonant X-ray emission spectroscopy of carbon fullerenes and nanotubes. Chemical Physics Letters . ISSN 0009-2614 X-ray emission spectroscopy fullerenes carbon nanotubes density functional theory https://www.sciencedirect.com/science/article/pii/S0009261418301131 doi:10.1016/j.cplett.2018.02.028 doi:10.1016/j.cplett.2018.02.028 |
| spellingShingle | X-ray emission spectroscopy fullerenes carbon nanotubes density functional theory Hanson-Heine, Magnus W.D. George, Michael W. Besley, Nicholas A. Density functional theory calculations of the non-resonant and resonant X-ray emission spectroscopy of carbon fullerenes and nanotubes |
| title | Density functional theory calculations of the non-resonant and resonant X-ray emission spectroscopy of carbon fullerenes and nanotubes |
| title_full | Density functional theory calculations of the non-resonant and resonant X-ray emission spectroscopy of carbon fullerenes and nanotubes |
| title_fullStr | Density functional theory calculations of the non-resonant and resonant X-ray emission spectroscopy of carbon fullerenes and nanotubes |
| title_full_unstemmed | Density functional theory calculations of the non-resonant and resonant X-ray emission spectroscopy of carbon fullerenes and nanotubes |
| title_short | Density functional theory calculations of the non-resonant and resonant X-ray emission spectroscopy of carbon fullerenes and nanotubes |
| title_sort | density functional theory calculations of the non-resonant and resonant x-ray emission spectroscopy of carbon fullerenes and nanotubes |
| topic | X-ray emission spectroscopy fullerenes carbon nanotubes density functional theory |
| url | https://eprints.nottingham.ac.uk/49855/ https://eprints.nottingham.ac.uk/49855/ https://eprints.nottingham.ac.uk/49855/ |