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Issue 15, 2018
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When is electronic friction reliable for dynamics at a molecule–metal interface?

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Abstract

We investigate rates of electron transfer for generalized Anderson–Holstein models in the limit of weak molecule–metal coupling, using both surface hopping and electronic friction dynamics in one and two dimensions. Overall, provided there is an external source of friction, electronic friction can sometimes perform well even in the limit of small metal–molecule coupling and capture nonadiabatic effects. However, we show that electronic friction dynamics is likely to fail if there is a competition between nonequivalent pathways. Our conclusions provide further insight into the recent observation by Ouyang et al., [J. Chem. Theory Comput., 2016, 12, 4178] regarding the applicability of Kramer's theory in the adiabatic limit to recover Marcus theory in the nonadiabatic limit.

Graphical abstract: When is electronic friction reliable for dynamics at a molecule–metal interface?

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Article information


Submitted
08 Dec 2017
Accepted
16 Mar 2018
First published
03 Apr 2018

Phys. Chem. Chem. Phys., 2018,20, 9847-9854
Article type
Paper
Author version available

When is electronic friction reliable for dynamics at a molecule–metal interface?

A. J. Coffman and J. E. Subotnik, Phys. Chem. Chem. Phys., 2018, 20, 9847
DOI: 10.1039/C7CP08249E

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