Nuclear Dynamics at Molecule–Metal Interfaces: A Pseudoparticle Perspective

Galperin, Michael; Nitzan, Abraham

doi:10.1021/acs.jpclett.5b02331

Title: Nuclear Dynamics at Molecule–Metal Interfaces: A Pseudoparticle Perspective

Journal Article · Wed Nov 25 00:00:00 EST 2015 · Journal of Physical Chemistry Letters

DOI:https://doi.org/10.1021/acs.jpclett.5b02331· OSTI ID:1227076

Galperin, Michael ^[1]; Nitzan, Abraham ^[2]

Department of Chemistry and Biochemistry, University of California at San Diego, La Jolla, California 92093, United States
Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104, United States, School of Chemistry, Tel Aviv University, Tel Aviv, 69978, Israel

We discuss nuclear dynamics at molecule-metal interfaces including nonequilibrium molecular junctions. Starting from the many-body states (pseudoparticle) formulation of the molecule-metal system in the molecular vibronic basis, we introduce gradient expansion to reduce the adiabatic nuclear dynamics (that is, nuclear dynamics on a single molecular potential surface) into its semiclassical form while maintaining the effect of the nonadiabatic electronic transitions between different molecular charge states. Finally, this yields a set of equations for the nuclear dynamics in the presence of these nonadiabatic transitions, which reproduce the surface-hopping formulation in the limit of small metal-molecule coupling (where broadening of the molecular energy levels can be disregarded) and Ehrenfest dynamics (motion on the potential of mean force) when information on the different charging states is traced out.

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Research Organization:: Univ. of California, San Diego, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); Israel Science Foundation; US-Israel Binational Science Foundation

Grant/Contract Number:: SC0006422

OSTI ID:: 1227076

Alternate ID(s):: OSTI ID: 1436425

Journal Information:: Journal of Physical Chemistry Letters, Journal Name: Journal of Physical Chemistry Letters Vol. 6 Journal Issue: 24; ISSN 1948-7185

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 27 works

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