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

详细信息    查看全文

• 作者：Abraham F. Jalbout ; Flavio F. Contreras-Torres ; Luis A. P&eacute ; rez ; Ignacio L. Garzó ; n
• 刊名：Journal of Physical Chemistry A
• 出版年：2008
• 出版时间：January 24, 2008
• 年：2008
• 卷：112
• 期：3
• 页码：353 - 357
• 全文大小：628K
• 年卷期：v.112,no.3(January 24, 2008)
• ISSN：1520-5215

文摘

In this work, we have explored new stable structures of the Au₃₂^Z (Z = +1, 0, -1) clusters. Theoreticalcalculations 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 thecaged fullerene-like isomer. In addition, the cationic cluster (Au₃₂⁺) also exhibits a disordered low-symmetrystructure 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 maybe detected not only at room temperature, as was experimentally verified for the Au₃₂^- one, but also at muchlower temperatures.