Characterization of copper clusters through the use of density functional theory reactivity descriptors

In this paper we study nine neutral copper clusters through the theoretical characterization of their molecular structures, binding energy, electronic properties, and reactivity descriptors. Geometry optimization and vibrational analysis were performed using density functional theory calculations wi...

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Bibliographic Details
Published in:The Journal of chemical physics 2002-08, Vol.117 (7), p.3208-3218
Main Authors: Jaque, Pablo, Toro-Labbé, Alejandro
Format: Article
Language:English
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Summary:In this paper we study nine neutral copper clusters through the theoretical characterization of their molecular structures, binding energy, electronic properties, and reactivity descriptors. Geometry optimization and vibrational analysis were performed using density functional theory calculations with a hybrid functional combined with effective core potentials. It is shown that reactivity descriptors combined with reactivity principles like the minimum polarizability and maximum hardness are operative for characterizing and rationalizing the electronic properties of copper clusters.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.1493178