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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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Publication details

The article was received on 08 Dec 2017, accepted on 16 Mar 2018 and first published on 03 Apr 2018


Article type: Paper
DOI: 10.1039/C7CP08249E
Citation: Phys. Chem. Chem. Phys., 2018,20, 9847-9854
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    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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