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Volume 157, 2012
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Nonadiabatic dynamics at metal surfaces: Independent electron surface hopping with phonon and electron thermostats

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Abstract

Independent Electron Surface Hopping (IESH) is a computational method for accounting for nonadiabatic electronic transitions in simulations of molecular motion at metal surfaces. IESH is applicable in cases of strong coupling where the electronic friction model is suspect, and has been demonstrated to accurately reproduce the results of detailed molecular beam experiments on vibrationally inelastic scattering of nitric oxide from the (111) surface of gold. However, in its original form, IESH represents a closed system without energy flow outside the local region of explicitly included substrate atoms. In this paper we propose two “thermostats” for introducing energy flow to the bulk, one for phonons and the other for electronic excitations.

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Publication details

The article was received on 21 Feb 2012, accepted on 17 Apr 2012 and first published on 08 Aug 2012


Article type: Paper
DOI: 10.1039/C2FD20032E
Faraday Discuss., 2012,157, 325-335

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    Nonadiabatic dynamics at metal surfaces: Independent electron surface hopping with phonon and electron thermostats

    N. Shenvi and J. C. Tully, Faraday Discuss., 2012, 157, 325
    DOI: 10.1039/C2FD20032E

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