Incoherent tunneling surface diffusion

Abstract

In this work, incoherent tunneling surface diffusion is analyzed by means of the stochastic wave function (SWF) method within the Lindblad formalism. Previous calculations based on the transition state theory (TST) were unable to provide reasonable values of friction coefficients for the diffusion motion of H and D adsorbates on a Pt(111) surface. Thermal activation and tunneling regimes were covered by varying the surface temperature, approaching the so-called cross-over temperature. Numerical results for the total hopping/tunneling rates are fairly good when compared to the experimental values by assuming a simple cosine corrugation function. No fitting has been carried out and estimated values of the physical parameters (friction coefficients, well and barrier frequencies and barrier height), extracted from the thermal activation regime, are used. Finally, survival probabilities on the different wells are also reported.

Graphical abstract: Incoherent tunneling surface diffusion

Article information

Article type
Communication
Submitted
21 Mar 2025
Accepted
24 Jun 2025
First published
26 Jun 2025
This article is Open Access
Creative Commons BY-NC license

Phys. Chem. Chem. Phys., 2025, Advance Article

Incoherent tunneling surface diffusion

E. E. Torres-Miyares and S. Miret-Artés, Phys. Chem. Chem. Phys., 2025, Advance Article , DOI: 10.1039/D5CP01104C

This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. You can use material from this article in other publications, without requesting further permission from the RSC, provided that the correct acknowledgement is given and it is not used for commercial purposes.

To request permission to reproduce material from this article in a commercial publication, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party commercial publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements