UNICA IRIS Institutional Research Information System
IRIS è il sistema di gestione integrata dei dati della ricerca (persone, progetti, pubblicazioni, attività) adottato dall'Università degli Studi di Cagliari dal mese di luglio 2015.
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.
Scheda prodotto non validato
Attenzione! I dati visualizzati non sono stati sottoposti a validazione da parte dell'ateneo
| 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 |
File in questo prodotto:
http://hdl.handle.net/11584/12497
Copyright © 2020