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

Literature Information

Publication Date 2009-01-06
DOI 10.1039/B812460D
Impact Factor 3.676
Authors

Xiao-Jing Liu, Bin Li, Ke-Li Han, Shu-Tao Sun, Xiao-Peng Xing, Zi-Chao Tang


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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.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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