The stability of binary AlX nanoclusters (X = Sc and Ti): superatom or Wade's polyhedron.

Binary nanoclusters (NCs) exhibit strong potential as building blocks for tailor-made scientific materials based on the precise tuning of their electron countings and spin states along with the synergistic effects that originate from the constituent elements. Herein, we studied the electronic and geometric structures of transition metal (TM) doped aluminum (Al) AlX NCs (X  =  Sc and Ti), which are binary systems that extend from representative superatom [Formula: see text] anions. On the basis of the photoelectron spectroscopy (PES) and density functional theory (DFT) calculations, AlX anion and neutral structures are characterized as vertex-replaced icosahedron. The highly stable exohedral AlX icosahedron is described based on an electron counting rule derived from the coupling of Wade-Mingos' rule and the jellium model.