Experimental and theoretical studies of complexes of [Pb(m)Ag](-) (m = 1-4).
The metal clusters [Pb(m)Ag](-) (m = 1-4) are studied by photoelectron (PE) spectra and density functional theory (DFT). The adiabatic electron affinity (EA) and vertical detachment energy (VDE) of [Pb(m)Ag](-) are obtained from PE spectra at 308 nm. Theoretical calculation is carried out to search for the lowest-energy geometry and elucidate their structures and bonding mode. By comparing the theoretical results, including EA, VDE and simulated density of state (DOS) spectra, with the experimental determination, the lowest-energy structures for each species are obtained. The analysis of the molecular orbital composition provides evidence that the silver atom binds on lead clusters through an Ag-Pb sigma bond. Moreover, the clusters of [Pb(3)](2-), [Pb(4)](2+), Pb(4) and [Pb(4)](2-) are investigated for aromaticity.
Liu
Xiao-Jing
XJ
State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, 11602, China.
Li
Bin
B
Han
Ke-Li
KL
Sun
Shu-Tao
ST
Xing
Xiao-Peng
XP
Tang
Zi-Chao
ZC