Experimental and theoretical studies of complexes of [Pb mAg]- (m = 1-4)

Document Type

Article

Publication Date

2-11-2009

Abstract

The metal clusters [PbmAg]- (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 mAg]- 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 σ bond. Moreover, the clusters of [Pb3]2-, [Pb 4]2+, Pb4 and [Pb4]2- are investigated for aromaticity. © the Owner Societies.

Publication Source (Journal or Book title)

Physical Chemistry Chemical Physics

First Page

1043

Last Page

1049

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