We have calculated the geometrical characteristics and electronic properties of small SinHm clusters, using the local-density approximation of density functional theory and the pseudopotential approach. Both for passivated crystal fragments and octasilacubane our results indicate nontrivial and so far unexpected effects of the cluster structure on the nature of the low-lying electronic excitations. Comparison with previous calculations as well as with experimental data, where available, is made. For the sake of comparison, calculations on (carbon) cubane are also presented.

EFFECT OF SIZE AND GEOMETRY ON THE ELECTRONIC-PROPERTIES OF SMALL HYDROGENATED SILICON CLUSTERS / G. ONIDA, W. ANDREONI. - In: CHEMICAL PHYSICS LETTERS. - ISSN 0009-2614. - 243:1-2(1995), pp. 183-189. [10.1016/0009-2614(95)00847-W]

EFFECT OF SIZE AND GEOMETRY ON THE ELECTRONIC-PROPERTIES OF SMALL HYDROGENATED SILICON CLUSTERS

G. Onida
Primo
;
1995

Abstract

We have calculated the geometrical characteristics and electronic properties of small SinHm clusters, using the local-density approximation of density functional theory and the pseudopotential approach. Both for passivated crystal fragments and octasilacubane our results indicate nontrivial and so far unexpected effects of the cluster structure on the nature of the low-lying electronic excitations. Comparison with previous calculations as well as with experimental data, where available, is made. For the sake of comparison, calculations on (carbon) cubane are also presented.
Settore FIS/03 - Fisica della Materia
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/2434/189731
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