Molecular dynamics simulations of the diffusion and rotation of Pt nanoclusters supported on graphite

Literature Information

Publication Date 2008-11-06
DOI 10.1039/B813689K
Impact Factor 3.676
Authors

Ji Hoon Ryu, Dong Hwa Seo, Da Hye Kim, Hyuck Mo Lee


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Abstract

We study the diffusion and rotation of Pt nanoclusters supported on graphite. Using molecular dynamics simulation, we reveal that the supported Pt clusters have two types of bottom layers: a hexagonal lattice and a rectangular lattice. The diffusion rate of the Pt clusters mainly depends on the types of bottom layers. This observation is explained by the periodic lattice matching between the bottom layer and the graphite. In addition to lateral diffusion, we find that the Pt clusters with a rectangular or mixed lattice tend to rotate or wag on the z axis. By using the rotation rates and total movements of all atoms, we show that the rotation of a Pt cluster can be induced by the difference in the diffusion rates for the different types of bottom layers. This outcome is well in accord with our diffusion mechanism.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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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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