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Correlation effects in molecular conductors

Authors: Francois, Goyer; Matthias, Ernzerhof;

Correlation effects in molecular conductors

Abstract

The source-sink potential (SSP) model introduced previously [F. Goyer, M. Ernzerhof, and M. Zhuang, J. Chem. Phys. 126, 144104 (2007)10.1063/1.2715932] enables one to eliminate the semi-infinite contacts in molecular electronic devices (MEDs) in favor of complex potentials. SSP has originally been derived for independent electrons and extended to interacting two-electron systems subsequently [A. Goker, F. Goyer, and M. Ernzerhof, J. Chem. Phys. 129, 194901 (2008)10.1063/1.3013815]. Here we generalize SSP to N-electron systems and consider the impact of electron correlation on the transmission probability. In our correlated method for molecular conductors, the molecular part of the Hückel Hamiltonian of the original SSP is replaced by the Hubbard Hamiltonian. For the contacts, however, the single-electron picture is retained and they are assumed to be spin polarized. Using our method, we study electron transmission in molecular wires, cross-conjugated chains, as well as aromatic systems. We find that, for realistic values of the electron–electron repulsion parameter, correlation effects modify the transmission probability quantitatively, the qualitative features remain. However, we find subtle new effects in correlated MEDs, such as Coulomb drag, that are absent in uncorrelated systems.

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
15
Average
Average
Top 10%
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