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Electronic excitations of stable fullerene-like GaP clusters

Published online by Cambridge University Press:  01 February 2011

Giuliano Malloci
Affiliation:
INAF-Osservatorio Astronomico di Cagliari, Strada n. 54, Località Poggio dei Pini, I-09012 Capoterra (CA), Italy Dipartimento di Fisica, Università degli Studi di Cagliari, Strada Provinciale Monserrato-Sestu Km 0.700, I-09042 Monserrato (Ca), Italy
Giancarlo Cappellini
Affiliation:
Dipartimento di Fisica, Università degli Studi di Cagliari, Strada Provinciale Monserrato-Sestu Km 0.700, I-09042 Monserrato (Ca), Italy INFM-Sardinian Laboratory for Computational Materials Science (SLACS), Strada Provinciale Monserrato-Sestu Km 0.700, I-09042 Monserrato (Ca), Italy
Giacomo Mulas
Affiliation:
INAF-Osservatorio Astronomico di Cagliari, Strada n. 54, Località Poggio dei Pini, I-09012 Capoterra (CA), Italy
Guido Satta
Affiliation:
Dipartimento di Fisica, Università degli Studi di Cagliari, Strada Provinciale Monserrato-Sestu Km 0.700, I-09042 Monserrato (Ca), Italy INFM-Sardinian Laboratory for Computational Materials Science (SLACS), Strada Provinciale Monserrato-Sestu Km 0.700, I-09042 Monserrato (Ca), Italy
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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.

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Research Article
Copyright
Copyright © Materials Research Society 2005

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Electronic excitations of stable fullerene-like GaP clusters
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