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Au 10 2 + and Au 6 X 4 2 + clusters: Superatomic molecules bearing an SP 3 ‐hybrid Au 6 core
Author(s) -
MuñozCastro Alvaro,
King R. Bruce
Publication year - 2017
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25331
Subject(s) - superatom , atomic orbital , molecule , chemistry , core (optical fiber) , molecular orbital , chemical physics , computational chemistry , crystallography , atomic physics , electron , materials science , density functional theory , physics , organic chemistry , quantum mechanics , composite material
The octahedral Au 6 core is explored for the formation of novel SP 3 ‐hybrid superatomic molecules by consideringAu 10 2 +and Au 6X 4 2 +clusters (X= F, Cl, Br, I). The bonding between the four capping atoms and the Au 6 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 Au 6X 4 2 +clusters as analogues of the simplest perhalogenated hydrocarbon, CX 4 .