Passivated clusters: a theoretical investigation of the effect of surface ligation on cluster geometry
文献信息
Nicholas T. Wilson, Roy L. Johnston
A simple cluster–ligand interaction model is introduced to describe the surface passivation of gold clusters by thiol ligands. It is shown that surface passivation effects can be considerable and can result in changes in the order of stability between different structural isomers. The fact that many empirical potentials favour icosahedral-based structures for bare metal clusters, while experimental studies show a preponderance of fcc-like cluster cores for passivated gold clusters, can be explained by a ligand-induced stabilisation of more open (100)-type surfaces in such clusters. These results are shown to be in agreement with more detailed calculations on specific cluster geometries.
期刊推荐

Pure and Applied Chemistry

Organic Preparations and Procedures International

Pharmacological Reviews

Journal of Catalysis

Helvetica Chimica Acta

Fibre Chemistry

Journal of Organometallic Chemistry

Proceedings of the National Academy of Sciences of the United States of America

Science

Israel Journal of Chemistry
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来源期刊
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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