Quantum interference in off-resonant transport through single molecules
(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)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/4809637
- author
- Pedersen, Kim G. L. ; Strange, Mikkel ; Leijnse, Martin LU ; Hedegard, Per ; Solomon, Gemma C. and Paaske, Jens
- organization
- publishing date
- 2014
- 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
- 2023-11-12 16:42:58
@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}},
}