Repositorio Académico

The octahedral Au6 core is explored for the formation of novel SP3-hybrid superatomic molecules by considering Au102+ and Au6X44+ clusters (X= F, Cl, Br, I). The bonding between the four capping atoms and the Au6 core requires a combination of 1S and 1P shells of the core leading to a set of four equivalent hybrid orbitals. Thus, combining the superatom concept with both the Lewis structure model and VSEPR theory contributes to the rationalization of structure and bonding in metal clusters. For example, our results consider the Au6X44+ clusters as analogues of the simplest perhalogenated hydrocarbon, CX4. © 2016 Wiley Periodicals, Inc.