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Ab initio study of silver bromide AgnBrp+ clusters (n<or=6,p=n,n-1)

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.

doi:10.1063/1.1328396

Voir en ligne : Journal of Chemical Physics 114, 289-305 (2001)