Chemical Physics Letters, Vol.701, 30-33, 2018
Au11Re: A hollow or endohedral binary cluster?
In this letter, we discussed the plausible formation of [Au11Re] as a superatom with an electronic structure accounted by the 1S(2)1P(6)1D(10) shell order, denoting similar stability to [W@Au-12]. The possible hollow or endohedral structures show a variable HOMO-LUMO gap according to the given structure (from 0.33 to 1.30 eV, at the PBE/ZORA level). Our results show that the energy minimum is an endohedral arrangement, where Re is encapsulated in a D-3h-Au-11 cage, retaining a higher gold-dopant stoichiometric ratio. This approach is useful for further rationalization and design of novel superatoms expanding the libraries of endohedral clusters. (C) 2018 Elsevier B.V. All rights reserved.