Data from: Stabilization of golden cages by encapsulation of a single transition metal atom

Golden cage doped nanoclusters have attracted great attention in the past decade due to their remarkable electronic, optical, and catalytic properties. However, the structures of large golden cage doped with Mo and Tc are still not well-known because of the challenges in global structural searches. Here we report anionic and neutral golden cage doped with a transition-metal atom MAu16 (M=Mo and Tc) using Saunders “Kick” stochastic automation search method associated with density-functional theory calculation (SK-DFT). The geometric structures and electronic properties of the doped clusters, MAu16q (M=Mo and Tc; q=0 and −1) are investigated by means of DFT theoretical calculations. Our calculations confirm that the 4<i>d</i> transition-metal Mo and Tc can be stably encapsulated in the Au16− cage, forming in three different configurations, i.e. endohedral cages, planar structures and exohedral derivatives. The ground-state structures of endohedral cages C2v Mo@Au16– –(a) and C1 Tc@Au16 ––(b) exhibit a marked stability, as judged by their high binding energy per atom (>2.46 eV), doping energy (0.29 eV) as well as a large HOMO–LUMO gap (>0.40 eV). The predicted photoelectron spectra should aid future experimental characterization of MAu16– (M= Mo and Tc).