Journal
MATERIALS EXPRESS
Volume 1, Issue 3, Pages 225-230Publisher
AMER SCIENTIFIC PUBLISHERS
DOI: 10.1166/mex.2011.1027
Keywords
Nanotubes; X-ray Absorption; NEXAFS; TDDFT; Metallicity Sorting
Funding
- Austrian Science Fund [FWF P21333-N20]
- EU [226716]
- Marie Curie Intra European Fellowship within the 7th European Community Framework Programme
- European Research Council Advanced Grant DYNamo [267374]
- Spanish MICINN [FIS2010-21282-C02-01]
- ACI-Promociona [ACI2009-1036]
- European Community [211956]
- Spanish Juan de la Cierva program [JCI-2010-08156]
- Grupos Consolidados UPV/EHU del Gobierno Vasco [IT-319-07]
- Austrian Science Fund (FWF) [P 21333] Funding Source: researchfish
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The 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 sigma* resonance is fairly localized whereas core hole effects must be envisaged in order to have an agreement with the delocalization of the pi* resonance, which is displaced by similar to 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 absorption, taking into account their metallic character.
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