Issue 7, 2009
From the journal:

Physical Chemistry Chemical Physics

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

Xiao-Jing Liu,a   Bin Li,a   Ke-Li Han,*a   Shu-Tao Sun,b   Xiao-Peng Xingb  and  Zi-Chao Tang*a  

* Corresponding authors

a State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, China

b State Key Laboratory of Molecular Reaction Dynamics, Center of Molecular Science, Institute of Chemistry, Chinese Academy of Sciences, Beijing, China

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

DOI
https://doi.org/10.1039/B812460D
Article type
Paper
Submitted
21 Jul 2008
Accepted
04 Nov 2008
First published
06 Jan 2009

Phys. Chem. Chem. Phys., 2009,11, 1043-1049

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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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