Effects of exchange-correlation potentials on the density functional description of C_60 versus C_240 photoionization

Abstract

We study the photoionization properties of the C_60 versus C_240 molecule in a spherical jellium frame of density functional method. Two different approximations to the exchange-correlation (xc) functional are used: (i) The Gunnerson-Lundqvist parametrization [Phys. Rev. B 13, 4274 (1976)] with an explicit correction for the electron self-interaction (SIC) and (ii) a gradient-dependent augmentation of (i) by using the van Leeuwen and Baerends model potential [Phys. Rev. A 49, 2421 (1994)], in lieu of SIC, to implicitly restore electrons' asymptotic properties. Ground state results from the two schemes for both molecules show differences in the shapes of mean-field potentials and bound-level properties. The choice of a xc scheme also significantly alters the dipole single-photoionization cross sections obtained by an abinitio method that incorporates linear-response dynamical correlations. Differences in the structures and ionization responses between C_60 and C_240 uncover the effect of molecular size on the underlying physics. Analysis indicates that the collective plasmon resonances with the gradient-based xc-option produce results noticeably closer to the experimental data available for C_60.

10 pages, 7 figures, submitted

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• Room Temperature Electrical Detection of Spin Coherence in C60
• Photoabsorption by Volume Plasmons in Metal Nanoclusters
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Cited by in corpus (10)

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• Hydrodynamic model of the collective electron resonances in C60 fullerene
• Plasmonic Resonant Intercluster Coulombic Decay
• Plasmon-polariton modes in fullerenes
• Plasmonic breathing modes in ${\mathrm{C}}_{60}$ molecules -- A quantum hydrodynamic approach
• Attosecond correlated electron dynamics at C${}_{60}$ giant plasmon resonance
• Density functional study of the variants of inter-Coulombic decay resonances in the photoionization of Cl@C60
• Electron vacancy-level dependent hybrid photoionization of F-@C60+ molecule