A density functional theory study of shake-up satellites in photoemission of carbon fullerenes and nanotubes

• Carbon 1s shake-up spectra of fullerenes C-60, C-70, and C-82 and single-walled carbon nanotubes (SWCNTs) of (5,5), (6,5), and (7,6) have been investigated by using equivalent core hole Kohn-Sham density functional theory approach, in which only one-electron transition between molecular orbitals within core-hole potential is considered. The calculated spectra are generally in good agreement with results of equivalent core-hole time-dependent density functional theory calculations and available experiments, and reliable assignments for the complicated shake-up spectra of such large systems are provided. Calculations have also been performed for endohedral metallofullerene Gd@C-82 to demonstrate the possible use of shake-up processes to identify the charge transfer between the metal ion and the carbon cage. It is found that the exciton binding energy of all systems under investigation is around 0.5 eV.

Nyckelord

Binding energy; Carbon; Carbon nanotubes; Charge transfer; Chemical bonds; Emission spectroscopy; Fullerenes; Gadolinium; Ion exchange; Metal ions; Metals; Molecular orbitals; Nanopores; Nanostructures; Nanotubes; Probability density function; Quantum chemistry; Single-walled carbon nanotubes (SWCN)

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