Details

Autor(en) / Beteiligte

• JALBOUT, Abraham F.
• CONTRERAS-TORRES, Flavio F.
• PéREZ, Luis A.
• GARZóN, Ignacio L.

Titel

Low-Symmetry Structures of Au32Z (Z = +1, 0, −1) Clusters

Ist Teil von

• The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2008-01, Vol.112 (3), p.353-357

Ort / Verlag

United States: American Chemical Society

Erscheinungsjahr

2008

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• 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.