Metastability of a gold nanoring: Density-functional calculations

First-principles calculations based on gradient corrected density functional theory show that a cluster of as few as 90 gold atoms can be stabilized in a ring structure having fcc (111) motif with the binding energy/atom and interatomic distance approaching 91% and 96% of the bulk values, respectively. Although the ring structure lies 0.139 eV/atom higher in energy than a polyicosahedral structure, the calculated frequencies are real. Thus under appropriate experimental conditions it may still be possible to synthesize a metastable form of gold nanoring, as found in the recent experiment.