Pd and Ag dimers and tetramers adsorbed at the MgO(001) surface: a density functional study
文献信息
We have studied computationally the adsorption properties of small Ag and Pd clusters deposited on the MgO(001) surface. The calculations were carried out employing a gradient-corrected density functional approach; the oxide surface was represented by model clusters embedded in a large array of point charges. Supported Ag and Pd dimers and tetramers were investigated in order to identify the preferred adsorption sites and the modifications induced in the cluster by the interaction with the substrate. All metal clusters adsorb in proximity of oxygen centers. An adsorption mode with the molecular axis parallel to the surface is the most stable one for Pd2 while Ag2 prefers an upright adsorption mode. Various isomer structures of the supported metal tetramers have been considered. In general, the most stable gas phase structure is also the preferred one upon adsorption. This suggests that the metal–metal bonding prevails over the metal–MgO interaction.
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Physical Chemistry Chemical Physics

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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