Dynamical simulation of electron transfer processes in self-assembled monolayers at metal surfaces using a density matrix approach

A single-particle density matrix approach is introduced to simulate the dynamics of heterogeneous electron transfer (ET) processes at interfaces. The characterization of the systems is based on a model Hamiltonian parametrized by electronic structure calculations and a partitioning method. The metho...

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Bibliographic Details
Published in:The Journal of chemical physics 2018-03, Vol.148 (12), p.124705-124705
Main Authors: Prucker, V., Bockstedte, M., Thoss, M., Coto, P. B.
Format: Article
Language:English
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Summary:A single-particle density matrix approach is introduced to simulate the dynamics of heterogeneous electron transfer (ET) processes at interfaces. The characterization of the systems is based on a model Hamiltonian parametrized by electronic structure calculations and a partitioning method. The method is applied to investigate ET in a series of nitrile-substituted (poly)(p-phenylene)thiolate self-assembled monolayers adsorbed at the Au(111) surface. The results show a significant dependence of the ET on the orbital symmetry of the donor state and on the molecular and electronic structure of the spacer.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.5020238