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Structure and stability of high‐spin Au n ( n = 2–8) clusters
Author(s) -
Jiang ZhenYi,
Hou YuQing,
Lee KuoHsing,
Chu SanYan
Publication year - 2008
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.21856
Subject(s) - chemistry , valence (chemistry) , density functional theory , basis set , spin (aerodynamics) , electronic structure , atomic physics , planar , gold cluster , molecular physics , computational chemistry , physics , thermodynamics , computer graphics (images) , organic chemistry , computer science
The structures and relative stability of the maximum‐spin n +1 Au n and n Au + n( n = 2–8) clusters have been determined by density‐functional theory. The structure optimizations and vibrational frequency analysis are performed with the gradient‐corrections of Perdew along with his 1981 local correlation functional, combined with SBKJC effective core potential, augmented in the valence basis set by a set of f functions. We predicted the existence of a number of previously unknown isomers. The energetic and electronic properties of the small high‐spin gold clusters are strongly dependent on sizes. The high‐spin clusters tend to holding three‐dimensional geometry rather than planar form preferred in low‐spin situations. In whole high‐spin Au n ( n = 2–8) neutral and cationic species, 5 Au 4 , 2 Au + 2 , and 4 Au + 4are predicted to be of high stability, which can be explained by valence bond theory. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009