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Role of Tensorial Electronic Friction in Energy Transfer at Metal Surfaces

Mikhail Askerka, Reinhard J. Maurer, Victor S. Batista, and John C. Tully
Phys. Rev. Lett. 116, 217601 – Published 25 May 2016; Erratum Phys. Rev. Lett. 119, 069901 (2017)
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Abstract

An accurate description of nonadiabatic energy relaxation is crucial for modeling atomistic dynamics at metal surfaces. Interfacial energy transfer due to electron-hole pair excitations coupled to motion of molecular adsorbates is often simulated by Langevin molecular dynamics with electronic friction. Here, we present calculations of the full electronic friction tensor by using first order time-dependent perturbation theory at the density functional theory level. We show that the friction tensor is generally anisotropic and nondiagonal, as found for hydrogen atom on Pd(100) and CO on Cu(100) surfaces. This implies that electron-hole pair induced nonadiabatic coupling at metal surfaces leads to friction-induced mode coupling, therefore, opening an additional channel for energy redistribution. We demonstrate the robustness and accuracy of our results by direct comparison to established methods and experimental data.

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  • Received 4 March 2016

DOI:https://doi.org/10.1103/PhysRevLett.116.217601

© 2016 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Erratum

Erratum: Role of Tensorial Electronic Friction in Energy Transfer at Metal Surfaces [Phys. Rev. Lett. 116, 217601 (2016)]

Mikhail Askerka, Reinhard J. Maurer, Victor S. Batista, and John C. Tully
Phys. Rev. Lett. 119, 069901 (2017)

Authors & Affiliations

Mikhail Askerka, Reinhard J. Maurer, Victor S. Batista, and John C. Tully*

  • Department of Chemistry, Yale University, New Haven, Connecticut 06520, United States

  • *john.tully@yale.edu

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Issue

Vol. 116, Iss. 21 — 27 May 2016

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