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.
Quasiparticle energies and optical properties of small fullerenes
MALLOCI, GIULIANO;CAPPELLINI, GIANCARLO;FIORENTINI, VINCENZO
2005-01-01
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.
File in questo prodotto:
Non ci sono file associati a questo prodotto.
I metadati presenti in IRIS UNICA sono rilasciati con licenza Creative Commons CC0 1.0 Universal, mentre i file delle pubblicazioni sono protetti da diritto d'autore, salvo diversa indicazione.
