Quasiparticle corrections to the electronic energies have been calculated for small GaP fullerenes, a class of nanoscaled materials recently predicted to be stable. These clusters have been also characterized by us for their optical absorption spectra using time-dependent density functional theory. The comparison between singleparticle and optical absorption spectra supports the evidence of strong excitonic effects with bonding energy up to 3.5 eV. The quasiparticle corrected highest-occupied-molecular-orbital–lowest-unoccupied-molecularorbital energy gaps confirm the high stability predicted for such molecules using ground-state computational schemes. The present results will be useful to identify the successful synthesis of such systems via optical absorption and quasiparticle spectra.
Quasiparticle Effects and optical absorption in small fullerene-like GaP clusters
MALLOCI, GIULIANO;CAPPELLINI, GIANCARLO;
2004-01-01
Abstract
Quasiparticle corrections to the electronic energies have been calculated for small GaP fullerenes, a class of nanoscaled materials recently predicted to be stable. These clusters have been also characterized by us for their optical absorption spectra using time-dependent density functional theory. The comparison between singleparticle and optical absorption spectra supports the evidence of strong excitonic effects with bonding energy up to 3.5 eV. The quasiparticle corrected highest-occupied-molecular-orbital–lowest-unoccupied-molecularorbital energy gaps confirm the high stability predicted for such molecules using ground-state computational schemes. The present results will be useful to identify the successful synthesis of such systems via optical absorption and quasiparticle spectra.
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