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...

Full description

Bibliographic Details
Main Authors:	Hanson-Heine, Magnus W.D., George, Michael W., Besley, Nicholas A.
Format:	Article
Language:	English
Published:	Elsevier 2018
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

id	nottingham-49855
recordtype	eprints
spelling	nottingham-498552018-02-20T09:42:46Z http://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 application/pdf en http://eprints.nottingham.ac.uk/49855/1/Nick%20Besley%20Density%20functional%20theory%20calculations.pdf Hanson-Heine, Magnus W.D. and 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 https://www.sciencedirect.com/science/article/pii/S0009261418301131 doi:10.1016/j.cplett.2018.02.028 doi:10.1016/j.cplett.2018.02.028
repository_type	Digital Repository
institution_category	Local University
institution	University of Nottingham Malaysia Campus
building	Nottingham Research Data Repository
collection	Online Access
language	English
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.
format	Article
author	Hanson-Heine, Magnus W.D. George, Michael W. Besley, Nicholas A.
spellingShingle	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
author_facet	Hanson-Heine, Magnus W.D. George, Michael W. Besley, Nicholas A.
author_sort	Hanson-Heine, Magnus W.D.
title	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_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_sort	density functional theory calculations of the non-resonant and resonant x-ray emission spectroscopy of carbon fullerenes and nanotubes
publisher	Elsevier
publishDate	2018
url	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
first_indexed	2018-09-06T14:09:30Z
last_indexed	2018-09-06T14:09:30Z
_version_	1610867509213265920

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

Similar Items