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: | |
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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