Mean first passage time and the Kramers turnover theory in activated atom–surface diffusion

Literature Information

Publication Date 2002-09-05
DOI 10.1039/B204462E
Impact Factor 3.676
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Abstract

Calculations of noise-assisted jump rates and diffusion coefficients for diffusion of atoms adsorbed on a metal surface are presented and discussed, in the whole range of the damping strength, and with a direct numerical integration of the Langevin equation, by two different procedures: a mean first passage time calculation and by counting jumps with a given energy criterion. The results are compared to the analytical ones by using the extension of the Kramers model by Mel'nikov and Meshkov. The role of the adiabatic potential coupling in the jump rates, jump distributions and diffusion coefficients is analysed and results are finally compared to previous experimental findings for the Na/Cu(001) system.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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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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