Electronic Excitations of Stable fullerenelike GaP clusters

We present quasi-particle (QP) corrections to the electronic energies for small GaP fullerenes, a new class of nanoscaled materials predicted to be stable and to show spontaneous formation. Using Time-Dependent Density Functional Theory we also computed the optical absorption spectra. The comparison between single-particle and optical absorption spectra yields strong excitonic effects with bonding energy up to 3.5 eV. The QP corrected HOMO-LUMO energy gaps confirm the high stability predicted for such molecules using ground-state computational schemes. The present results can be useful to identify the successful synthesis of these systems via optical absorption and QP spectra.

Trovami (UniCASearch)
Titolo: Electronic Excitations of Stable fullerenelike GaP clusters
Autori: 
MALLOCI, GIULIANO
CAPPELLINI, GIANCARLO
mostra contributor esterni 
Data di pubblicazione: 2005
Abstract: We present quasi-particle (QP) corrections to the electronic energies for small GaP fullerenes, a new class of nanoscaled materials predicted to be stable and to show spontaneous formation. Using Time-Dependent Density Functional Theory we also computed the optical absorption spectra. The comparison between single-particle and optical absorption spectra yields strong excitonic effects with bonding energy up to 3.5 eV. The QP corrected HOMO-LUMO energy gaps confirm the high stability predicted for such molecules using ground-state computational schemes. The present results can be useful to identify the successful synthesis of these systems via optical absorption and QP spectra.
Handle: http://hdl.handle.net/11584/23284
ISBN: 978-1-55899-806-3
Tipologia:4.1 Contributo in Atti di convegno

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