Au102+ and Au₆ X42+ clusters: Superatomic molecules bearing an SP³-hybrid Au₆ core

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• 作者：Alvaro Muñ ; oz-Castro and R. Bruce King
• 刊名：International Journal of Quantum Chemistry
• 出版年：2017
• 出版时间：March 5, 2017
• 年：2017
• 卷：117
• 期：5
• 全文大小：445K
• ISSN：1097-461X

文摘

The octahedral Au₆ core is explored for the formation of novel SP³-hybrid superatomic molecules by considering com/namespaces/wiley" xmlns:wiley="http://www.wiley.com/namespaces/wiley/wiley" xmlns:cr="urn://wiley-online-library/content/render" xmlns="http://www.w3.org/1998/Math/MathML">Au102+ and Au₆ com/namespaces/wiley" xmlns:wiley="http://www.wiley.com/namespaces/wiley/wiley" xmlns:cr="urn://wiley-online-library/content/render" xmlns="http://www.w3.org/1998/Math/MathML">X42+ 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 com/namespaces/wiley" xmlns:wiley="http://www.wiley.com/namespaces/wiley/wiley" xmlns:cr="urn://wiley-online-library/content/render" xmlns="http://www.w3.org/1998/Math/MathML">X42+ clusters as analogues of the simplest perhalogenated hydrocarbon, CX₄.