Electrode-molecule energy level offsets in a gold-benzene diamine-gold single molecule tunnel junction

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Electrode-molecule energy level offsets in a gold-benzene diamine-gold single molecule tunnel junction

One means for describing electron transport across single molecule tunnel junctions (MTJs) is to use density functional theory (DFT) in conjunction with a nonequilibrium Green's function formalism. This description relies on interpreting solutions to the Kohn-Sham (KS) equations used to solve t...

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Bibliographic Details
Main Authors:	Szepieniec, Mark S., Greer, James C.
Format:	Article
Language:	English
Published:	American Institute of Physics Inc. 2020
Subjects:	Electronic transport ; Potential energy barrier; Wigner functions; Density functional theory; Configuration interaction ; Quasiparticle; Current-voltage characteristic ; Green-functions technique
Online Access:	https://eprints.nottingham.ac.uk/63914/

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