Electronic excitations of stable fullerene-like GaP clusters
Keyword(s):
ABSTRACTWe 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.
2006 ◽
Vol 3
(5)
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pp. 761-766
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2012 ◽
Vol 26
(13)
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pp. 1250089
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2006 ◽
Vol 3
(5)
◽
pp. 761-766
◽
2018 ◽
Vol 1146
◽
pp. 27-36
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