Computational insights into the concomitant changes of hollow interior evolution in [SbnAunSbn]m (n=3, 4, 5, 6; m=-3,-2,-1,-2) complex

A series of novel all-metal sandwich species, [SbnAunSbn](m) (n= 3, 4, 5, 6; m= -3, -2, -1, -2), are carefully designed and are systematically investigated in term of structure, bonding nature, stability, and potential application. These results show that [SbnAunSbn](m) (n= 3, 4, 5, 6; m= -3, -2, -1, -2), have local minimum values on their potential energy surfaces. For the Sb-Sb and Sb-Au bond, they are obviously covalent features, while in Au-Au, there is a typical aurophilic interaction. Furthermore, these species present expected stability owing to the positive dissociation energy, great E-gap, ionization potential (IP), aromaticity and perfected mechanical stability. Interestingly, [Sb5Au5Sb5](-) and [Sb6Au6Sb6](2-) are aromatic, while both [Sb3Au3Sb3](3-) and [Sb4Au4Sb4](2-) possess conflicting aromaticity. And all the title species hold tube aromaticty and delta aromaticty. The application prediction suggests that the Sb site is favorable for absorbing CO in the units, and [Sb3Au3Sb3](3-) is more suitable than others; CO is absorbed by the p-p interaction between the C and Sb atoms. (C) 2017 Author(s).