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Electronic excitations of stable fullerene-like GaP clusters

Published online by Cambridge University Press:  01 February 2011

Giuliano Malloci ,
Giancarlo Cappellini ,
Giacomo Mulas  and
Guido Satta
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.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 854: Symposium U – Stability of Thin Films and Nanostructures , 2004 , U3.4
Copyright
Copyright © Materials Research Society 2005

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References

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