Photoelectron spectroscopy and density functional theory study of Bi_2Al_n~- (n = 1-4) clusters

摘要

The Bi_2Al_n~- (n = 1-4) clusters were investigated by anion photoelectron spectroscopy and density functional theory calculations. By photoelectron spectroscopy the vertical detachment energies of Bi_2Al_n~- (n = 1-4) were determined to be 2.12 ± 0.08,2.32 ± 0.08，2.66 ± 0.08， and 2.15 ± 0.08 eV， respectively. The structures of Bi_2Al_n~- (n = 1-4) were determined by comparison of photoelectron experiments and calculations. It is found that Bi_2Al_n~- (n = 1-4) anions all have a Bi_2 unit inside their structures, in which the Bi—Bi bond lengths are in the range of 2.81-3.08 ?. The natural population analysis shows that the negative charges mainly localized on the Bi_2 unit inside the most probable structures.