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Computing C1s X-ray absorption for single-walled carbon nanotubes with distinct electronic type

AuthorsMowbray, Duncan J. ; Ayala, Paola; Pichler, Thomas; Rubio, Angel
Issue DateSep-2011
PublisherAmerican Scientific Publishers
CitationMaterials Express 1(3): 225-230 (2011)
AbstractThe experimental data recorded for the C1s edge in X-ray absorption spectroscopy for graphite, graphene and nanotubes, have consistently exhibited certain discrepancies when compared with theoretical calculations. A theoretical approach to estimate the energy scale normalization for the C1s shape in X-ray absorption is presented within the time dependent density functional theory and random phase approximation framework employing the loss function. The position of the σ* resonance is fairly localized whereas core hole effects must be envisaged in order to have an agreement with the delocalization of the π* resonance, which is displaced by ∼2 eV. Here we report a combined experimental and theoretical approach to identify the electronic conduction band of single walled carbon nanotubes using X-ray absorp- tion, taking into account their metallic character.
DescriptionEl pdf del artículo es la versión post-print.
Publisher version (URL)http://dx.doi.org/10.1166/mex.2011.1027
Appears in Collections:(CFM) Artículos
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