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Dual relationship between large gold clusters (antifullerenes) and carbon fullerenes: a new lowest-energy cage structure for Au50.

Recent theoretical prediction and experimental confirmation of cage configurations for Au clusters have stimulated considerable interest in finding novel gold clusters exhibiting high stability. We use a dual relationship between gold antifullerene cages with all triangular faces and carbon fullerenes with all degree 3 vertices to construct a large number of Au50 antifullerene cages by omnicapping and dualization procedures. Among these cages we find a new D6d cage as the lowest-energy configuration of Au50. The unusual stability of this new Au50 cage is associated with spherical aromaticity and sp-d hybridization.