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Quantum interference in off-resonant transport through single molecules

Pedersen, Kim G. L. ; Strange, Mikkel ; Leijnse, Martin LU ; Hedegard, Per ; Solomon, Gemma C. and Paaske, Jens (2014) In Physical Review B (Condensed Matter and Materials Physics) 90(12).
Abstract
We provide a simple set of rules for predicting interference effects in off-resonant transport through single molecule junctions. These effects fall into two classes, showing, respectively, an odd or an even number of nodes in the linear conductance within a given molecular charge state, and we demonstrate how to decide the interference class directly from the contacting geometry. For neutral alternant hydrocarbons, we employ the Coulson-Rushbrooke-McLachlan pairing theorem to show that the interference class is decided simply by tunneling on and off the molecule from same or different sublattices. More generally, we investigate a range of smaller molecules by means of exact diagonalization combined with a perturbative treatment of the... (More)
We provide a simple set of rules for predicting interference effects in off-resonant transport through single molecule junctions. These effects fall into two classes, showing, respectively, an odd or an even number of nodes in the linear conductance within a given molecular charge state, and we demonstrate how to decide the interference class directly from the contacting geometry. For neutral alternant hydrocarbons, we employ the Coulson-Rushbrooke-McLachlan pairing theorem to show that the interference class is decided simply by tunneling on and off the molecule from same or different sublattices. More generally, we investigate a range of smaller molecules by means of exact diagonalization combined with a perturbative treatment of the molecule-lead tunnel coupling. While these results generally agree well with GW calculations, they are shown to be at odds with simpler mean-field treatments. For molecules with spin-degenerate ground states, we show that for most junctions interference causes no transmission nodes, but we argue that it may lead to a nonstandard gate dependence of the zero-bias Kondo resonance. (Less)
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author
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organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Physical Review B (Condensed Matter and Materials Physics)
volume
90
issue
12
article number
125413
publisher
American Physical Society
external identifiers
  • wos:000342433300005
  • scopus:84931284368
ISSN
1098-0121
DOI
10.1103/PhysRevB.90.125413
language
English
LU publication?
yes
id
2eb0a33d-bbed-410d-8c1f-b706be35fc69 (old id 4809637)
date added to LUP
2016-04-01 13:25:09
date last changed
2022-02-11 21:03:16
@article{2eb0a33d-bbed-410d-8c1f-b706be35fc69,
  abstract     = {{We provide a simple set of rules for predicting interference effects in off-resonant transport through single molecule junctions. These effects fall into two classes, showing, respectively, an odd or an even number of nodes in the linear conductance within a given molecular charge state, and we demonstrate how to decide the interference class directly from the contacting geometry. For neutral alternant hydrocarbons, we employ the Coulson-Rushbrooke-McLachlan pairing theorem to show that the interference class is decided simply by tunneling on and off the molecule from same or different sublattices. More generally, we investigate a range of smaller molecules by means of exact diagonalization combined with a perturbative treatment of the molecule-lead tunnel coupling. While these results generally agree well with GW calculations, they are shown to be at odds with simpler mean-field treatments. For molecules with spin-degenerate ground states, we show that for most junctions interference causes no transmission nodes, but we argue that it may lead to a nonstandard gate dependence of the zero-bias Kondo resonance.}},
  author       = {{Pedersen, Kim G. L. and Strange, Mikkel and Leijnse, Martin and Hedegard, Per and Solomon, Gemma C. and Paaske, Jens}},
  issn         = {{1098-0121}},
  language     = {{eng}},
  number       = {{12}},
  publisher    = {{American Physical Society}},
  series       = {{Physical Review B (Condensed Matter and Materials Physics)}},
  title        = {{Quantum interference in off-resonant transport through single molecules}},
  url          = {{http://dx.doi.org/10.1103/PhysRevB.90.125413}},
  doi          = {{10.1103/PhysRevB.90.125413}},
  volume       = {{90}},
  year         = {{2014}},
}