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EnglishQuasiparticle 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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| Titolo: | Quasiparticle Effects and optical absorption in small fullerene-like GaP clusters | |
| Autori: | ||
| Data di pubblicazione: | 2004 | |
| Rivista: | ||
| 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. | |
| Handle: | http://hdl.handle.net/11584/12497 | |
| Tipologia: | 1.1 Articolo in rivista |
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