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Structure and stability of coinage metal fluoride and chloride clusters (M n F n and M n Cl n , M = Cu, Ag, or Au; n = 1–6)
Author(s) -
Rabilloud F.
Publication year - 2012
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23044
Subject(s) - ionic bonding , fluoride , chemistry , metal , covalent bond , chloride , gibbs free energy , crystallography , density functional theory , bond length , fragmentation (computing) , computational chemistry , inorganic chemistry , ion , crystal structure , thermodynamics , physics , organic chemistry , computer science , operating system
Calculations in the framework of the density functional theory are performed to study the lowest‐energy isomers of coinage metal fluoride and chloride clusters (M n F n , M n Cl n , M = Cu, Ag, or Au, n = 1–6). For all calculated species starting from the trimers the most stable structures are found to be cyclic arrangements. However, planar rings are favored in the case of metal fluorides whereas metal chlorides prefer nonplanar cycles. Calculated bond lengths and infrared frequencies are compared with the available experimental data. The nature of the bonding, involving both covalent and ionic contributions, is characterized. The stability and the fragmentation are also investigated. Trimers are found to be particularly stable when considering the Gibbs free energies. © 2012 Wiley Periodicals, Inc.