Adsorption-induced structural changes of gold cations from two- to three-dimensions

文献情報

出版日 2010-02-04

DOI 10.1039/B921367H

インパクトファクター 3.676

著者

Yi-Lei Wang, Ya-Fan Zhao, Ai-Qin Wang, Tao Zhang, Jun Li

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要旨

Understanding the geometry structures of gold clusters, especially with adsorbates, is essential for designing highly active gold nanocatalysts. Here, we report a detailed theoretical study of the geometry structures of bare and CO-saturated Aun+ (n = 4–6) clusters. It is found that the chemisorption of CO molecules leads to significant geometry changes of the gold clusters from two- to three-dimensions (3D), even for clusters as small as Au4+. These gold cationic clusters exhibit characteristic coordination binding sites that have distinct electronic structures. We also find that commonly used density functional theory (DFT) methods have difficulty in accurately predicting energies of some isomers of Aun+ clusters or Aun(CO)n+ complexes, with the calculated relative energies strongly depending on the exchange–correlation functionals used. Caution must be exercised when using DFT methods as a blackbox for predicting the structures and energies of gold clusters.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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.

Adsorption-induced structural changes of gold cations from two- to three-dimensions

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