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Density functional study of structural and electronic properties of maximum‐spin n +1 Au n −1 Ag clusters
Author(s) -
Jiang ZhenYi,
Hou YuQin,
Lee KuoHsing,
Chu SanYan
Publication year - 2009
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.21939
Subject(s) - atom (system on chip) , cationic polymerization , chemistry , bimetallic strip , spin (aerodynamics) , density functional theory , crystallography , valence (chemistry) , spin states , atomic physics , molecular physics , computational chemistry , metal , physics , inorganic chemistry , organic chemistry , computer science , thermodynamics , embedded system
The structures and relative stabilities of high‐spin n +1 Au n −1 Ag and n Au n −1 Ag + ( n = 2–8) clusters have been studied with density functional calculation. We predicted the existence of a number of previously unknown isomers. Our results revealed that all structures of high‐spin neutral or cationic Au n −1 Ag clusters can be understood as a substitution of an Au atom by an Ag atom in the high‐spin neutral or cationic Au n clusters. The properties of mixed gold–silver clusters are strongly sized and structural dependence. The high‐spin bimetallic clusters tend to be holding three‐dimensional geometry rather than planar form represented in their low‐spin situations. Silver atom prefers to occupy those peripheral positions until to n = 8 for high‐spin clusters, which is different from its position occupied by light atom in the low‐spin situations. Our theoretical calculations indicated that in various high‐spin Au n −1 Ag neutral and cationic species, 5 Au 3 Ag, 3 AuAg and 5 Au 4 Ag + hold high stability, which can be explained by valence bond theory. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009