Abstract
The golden fullerenes Au32, Au50, and Au72 are reinvestigated, using high-level relativistic density functional theory (DFT). Their stability is found to be highly dependent on the electron count fulfilling the criterion of spherical aromaticity, which in turn is sensitive to relativity. Only neutral and cationic Au32 are shown to be stable with respect to alternative, space-filling isomers. Endohedrally doping Au32 with an alkali metal cation significantly increases its thermal stability, facilitating experimental preparation of the hollow cluster.
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