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Issue 7, 2009
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Experimental and theoretical studies of complexes of [PbmAg] (m = 1–4)

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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 [PbmAg] 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, [Pb4]2+, Pb4 and [Pb4]2 are investigated for aromaticity.

Graphical abstract: Experimental and theoretical studies of complexes of [PbmAg]− (m = 1–4)

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Article information


Submitted
21 Jul 2008
Accepted
04 Nov 2008
First published
06 Jan 2009

Phys. Chem. Chem. Phys., 2009,11, 1043-1049
Article type
Paper

Experimental and theoretical studies of complexes of [PbmAg] (m = 1–4)

X. Liu, B. Li, K. Han, S. Sun, X. Xing and Z. Tang, Phys. Chem. Chem. Phys., 2009, 11, 1043
DOI: 10.1039/B812460D

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