Ab Initio Study of Neutral and Charged Copper Bromide (CuBr)n(+) Clusters (n=1-6)

A theoretical study in the framework of the density functional theory is performed to investigate the stability, the structural and electronic properties of both neutral and cationic copper bromide clusters (CuBr)(n)((+)), n = 1-6. The most stable isomers are found to be cyclic arrangements. Calculated infrared frequencies are compared with the available experimental spectra. The nature of the ionio-covalent bonding is characterized. The fragmentation, the ionization potentials are also investigated.