文摘
In this work, we have explored new stable structures of the Au32Z (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.