Journal of Physical Chemistry A, Vol.116, No.13, 3474-3480, 2012
Structure and Bonding in Coinage Metal Halide Clusters MnXn, M = Cu, Ag, Au; X = Br, I; n=1-6
Ab initio calculations in the framework of density functional theory (DFT) were performed to study the lowest-energy isomers of noble metal halide clusters MnBrn and MnIn, for M = Cu, Ag, or Au and n = 1-6. For all species, the most stable structures were found to be cyclic arrangements. Calculated bond lengths and infrared frequencies were compared with the available experimental data. The nature of the ionocovalent bonding was characterized. The stability and fragmentation were also investigated. The present work confirms previous observations on the particular stability of the trimer.