Passivated clusters: a theoretical investigation of the effect of surface ligation on cluster geometry

文献情報

出版日 2002-07-25

DOI 10.1039/B204460A

インパクトファクター 3.676

著者

Nicholas T. Wilson, Roy L. Johnston

原文を見る

要旨

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.

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.