Computing C1s X-ray Absorption for Single-Walled Carbon Nanotubes with Distinct Electronic Type

Materials Express, Vol. 1, p. 225 - 230 (2011)

Computing C1s X-ray Absorption for Single-Walled Carbon Nanotubes with Distinct Electronic Type

Duncan J. Mowbray, Paola Ayala, Thomas Pichler, Angel Rubio

The experimental data recorded for the C1s edge in X-ray absorption spectroscopy (XAS) 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 XAS, taking into account their metallic character.

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http://dx.doi.org/10.1166/mex.2011.1027

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