화학공학소재연구정보센터
Journal of Chemical Physics, Vol.114, No.1, 289-305, 2001
Ab initio study of silver bromide AgnBrp(+) clusters (n <= 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 less than or equal to 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.