We present theoretical results on the electronic excitations and optical properties of small fullerenes, namely C24, C28, C32 and C36. Quasiparticle-corrected HOMO-LUMO gaps have been computed through the ∆SCF scheme. Photoabsorption spectra have been obtained in the framework of time-dependent density-functional theory. Calibration calculations per- 4formed for C20 and C60 result in good agreement with the available experimental and theoretical data.

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Titolo: Quasiparticle energies and optical properties of small fullerenes
Autori: 
MALLOCI, GIULIANO
CAPPELLINI, GIANCARLO
FIORENTINI, VINCENZO
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Data di pubblicazione: 2005
Abstract: We present theoretical results on the electronic excitations and optical properties of small fullerenes, namely C24, C28, C32 and C36. Quasiparticle-corrected HOMO-LUMO gaps have been computed through the ∆SCF scheme. Photoabsorption spectra have been obtained in the framework of time-dependent density-functional theory. Calibration calculations per- 4formed for C20 and C60 result in good agreement with the available experimental and theoretical data.
Handle: http://hdl.handle.net/11584/38990
Tipologia:4.2 Abstract in Atti di convegno

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