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

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Abstract

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 Egap, 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 δ aromaticty. prediction The application 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.

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Zhu, T., Ning, P., Tang, L., Li, K., Bao, S., Jin, X., … Han, S. (2017). Computational insights into the concomitant changes of hollow interior evolution in [SbnAunSbn]m (n=3, 4, 5, 6; m= -3, -2, -1, -2) complex. AIP Advances, 7(2). https://doi.org/10.1063/1.4976620

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