Photoelectron spectroscopy and density functional calculations of Fe(n)BO2- clusters.
We conducted a study of Fe(n)BO(2)(-) clusters by mass spectrometry and photoelectron spectroscopy. The vertical detachment energies and adiabatic detachment energies of these clusters were evaluated from their photoelectron spectra. We have also performed density-functional calculations of Fe(n)BO(2)(-) (n=1-5) clusters and determined their structures by comparison of theoretical calculations to experimental results. The studies show that BO(2) moiety still maintains its linear structure as the bare BO(2) cluster. BO(2) behaves as a superhalogen. Analysis of molecular orbitals reveals that the highest occupied molecular orbitals of Fe(n)BO(2)(-) clusters are mainly localized on the Fe(n) units.
Feng
Yuan
Y
State Key Laboratory of Molecular Reaction Dynamics, Beijing National Laboratory for Molecular Science, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China.
Xu
Hong-Guang
HG
Zhang
Zeng-Guang
ZG
Gao
Zhen
Z
Zheng
Weijun
W