Ab initio modelling of K-alpha X-ray spectra in single walled carbon nanotubes

Srbinovsky, J, Wilson, N, MacRae, C and Russo, S 2005, 'Ab initio modelling of K-alpha X-ray spectra in single walled carbon nanotubes', Journal Of Computational And Theoretical Nanoscience, vol. 2, pp. 272-276.


Document type: Journal Article
Collection: Journal Articles

Title Ab initio modelling of K-alpha X-ray spectra in single walled carbon nanotubes
Author(s) Srbinovsky, J
Wilson, N
MacRae, C
Russo, S
Year 2005
Journal name Journal Of Computational And Theoretical Nanoscience
Volume number 2
Start page 272
End page 276
Total pages 4
Publisher American Scientific Publishers
Abstract New technologies are currently being developed that require the alignment of carbon nanotube arrays. However, the measurement of carbon nanotube alignment is difficult, especially with micron spatial resolution. Here we consider the use of soft X-ray spectroscopy to measure alignment and we present theoretical electronic density of states (DOS) calculations which show this is possible. To verify the DOS calculations we compare the predicted DOS of graphite and C60 with experimentally measured carbon K,, spectra. In addition we examine a range of electron exchange and correlation functionals to find the optimal one for predicting soft X-ray peak shape and position.
Subject Electronic and Magnetic Properties of Condensed Matter; Superconductivity
Keyword(s) carbon nanotubes
X-ray spectroscopy
density functional theory
nanotube alignment
wavelength dispersive spectroscopy
DOI - identifier 10.1166/jctn.2005.111
Copyright notice American Scientific Publishers
ISSN 1546-1955
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