Low-symmetry structures of Au32Z (Z = +1, 0, -1) clusters.
J Phys Chem A
; 112(3): 353-7, 2008 Jan 24.
Article
em En
| MEDLINE
| ID: mdl-18166025
ABSTRACT
In this work, we have explored new stable structures of the Au32Z (Z = +1, 0, -1) clusters. Theoretical calculations using density functional theory within the generalized-gradient approximation were performed. Our results show that, in the anion state (Au32-), low-symmetry (disordered) structures are preferred over the caged fullerene-like isomer. In addition, the cationic cluster (Au32+) also exhibits a disordered low-symmetry structure as its lowest energy configuration, but it is much closer in energy to the fullerene-like isomer. These results, obtained at T = 0 K, indicate that disordered structures for the Au32- and Au32+ clusters may be detected not only at room temperature, as was experimentally verified for the Au32- one, but also at much lower temperatures.
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MEDLINE
Idioma:
En
Ano de publicação:
2008
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Article