<i>Ab initio</i> study of silver bromide AgnBrp(+) clusters (n⩽6,p=n,n−1)

Abstract

Ab initio calculations in the framework of the density functional theory (DFT) with 19-electron pseudopotential on silver atoms are performed to study the lowest-energy isomers of silver bromide clusters AgnBrp(+) (n⩽6, p=n, n−1). The stability, the structural and electronic properties of neutral, and positively charged systems are examined. The B3LYP functional has been used. For the smallest species, the DFT/B3LYP results are very close to those obtained with multireference configuration interaction or coupled cluster methods. In AgnBrn−1 clusters, the excess electron density shows a picture intermediate between that observed in alkali halide clusters (F-center or localization on a pending alkali atom) and that suggesting partial delocalization on a dimer or trimer silver subunit. Isomer stabilities, fragmentation energies, electric dipole moments, adiabatic and vertical ionization potentials are calculated. The use of 11-electron pseudopotential on silver is discussed.