and Au6
clusters: Superatomic molecules bearing an SP3‐hybrid Au6 core |
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| Authors: | Alvaro Muñoz‐Castro R Bruce King |
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| Institution: | 1. Lab. de Química Inorgánica y Materiales Moleculares, Universidad Autonoma de Chile, Santiago, Chile;2. Doctorado en Fisicoquímica Molecular, Universidad Andres Bello, Santiago, Chile;3. Department of Chemistry, University of Georgia, Athens, Georgia |
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| Abstract: | The octahedral Au6 core is explored for the formation of novel SP3‐hybrid superatomic molecules by considering  and Au6  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 Au6  clusters as analogues of the simplest perhalogenated hydrocarbon, CX4. |
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| Keywords: | clusters gold halogens hybridization superatoms |
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and Au6 
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 Au6 
clusters as analogues of the simplest perhalogenated hydrocarbon, CX4.