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-Aubond, they areobviously covalent features, while in Au-Au, there is a typical aurophilic interaction. Furthermore, thesespecies present expected stability owing to the positive dissociation energy, greatEgap, ionization potential (IP), aromaticity and perfected mechanicalstability. Interestingly, [Sb5Au5Sb5]- and[Sb6Au6Sb6]2- are aromatic, while both[Sb3Au3Sb3]3- and[Sb4Au4Sb4]2- possess conflictingaromaticity. And all the title species hold tube aromaticty and δ aromaticty. predictionThe application suggests that the Sb site is favorable for absorbing CO in the units, and[Sb3Au3Sb3]3- is more suitable thanothers; CO is absorbed by the p-p interaction between the C and Sb atoms