Abstract
The stability, electronic and chemical properties of nanoclusters strongly depend on the geometric structures. The structures of neutral gold nanoclusters Aun (n = 20–60, 70, 80, 90, 100, 147) were searched by using minimum hopping method combining with density functional theory. The geometric and electronic properties of the global minimums were analyzed. A tendency of Aun nanoclusters growth was observed, and for larger nanocluster it tends to forming sphere-like structure, according the Oblateness/Prolateness parameter. To study the relationship between geometric structure and stability, the Oblateness/Prolateness parameter, average coordination and bond length of all the obtained isomers were analyzed.
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