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A method to study electronic transport properties of molecular junction: one-dimension transmission combined with three-dimension correction approximation (OTCTCA)

Based on the ab initio calculation, a method of one-dimension transmission combined with three-dimension correction approximation (OTCTCA) is developed to investigate electron-transport properties of molecular junctions. The method considers that the functional molecule provides a spatial distributi...

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Detalles Bibliográficos
Autores principales: Liu, Ran, Wang, Chuan-Kui, Li, Zong-Liang
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group 2016
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4766509/
https://www.ncbi.nlm.nih.gov/pubmed/26911451
http://dx.doi.org/10.1038/srep21946
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author Liu, Ran
Wang, Chuan-Kui
Li, Zong-Liang
author_facet Liu, Ran
Wang, Chuan-Kui
Li, Zong-Liang
author_sort Liu, Ran
collection PubMed
description Based on the ab initio calculation, a method of one-dimension transmission combined with three-dimension correction approximation (OTCTCA) is developed to investigate electron-transport properties of molecular junctions. The method considers that the functional molecule provides a spatial distribution of effective potential field for the electronic transport. The electrons are injected from one electrode by bias voltage, then transmit through the potential field around the functional molecule, at last are poured into the other electrode with a specific transmission probability which is calculated from one-dimension Schrödinger equation combined with three-dimension correction. The electron-transport properties of alkane diamines and 4, 4′-bipyridine molecular junctions are studied by applying OTCTCA method. The numerical results show that the conductance obviously exponentially decays with the increase of molecular length. When stretching molecular junctions, steps with a certain width are presented in conductance traces. Especially, in stretching process of 4, 4′-bipyridine molecular junction, if the terminal N atom is broken from flat part of electrode tip and exactly there is a surface Au atom on the tip nearby the N atom, the molecule generally turns to absorb on the surface Au atom, which further results in another lower conductance step in the traces as the experimental probing.
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spelling pubmed-47665092016-03-02 A method to study electronic transport properties of molecular junction: one-dimension transmission combined with three-dimension correction approximation (OTCTCA) Liu, Ran Wang, Chuan-Kui Li, Zong-Liang Sci Rep Article Based on the ab initio calculation, a method of one-dimension transmission combined with three-dimension correction approximation (OTCTCA) is developed to investigate electron-transport properties of molecular junctions. The method considers that the functional molecule provides a spatial distribution of effective potential field for the electronic transport. The electrons are injected from one electrode by bias voltage, then transmit through the potential field around the functional molecule, at last are poured into the other electrode with a specific transmission probability which is calculated from one-dimension Schrödinger equation combined with three-dimension correction. The electron-transport properties of alkane diamines and 4, 4′-bipyridine molecular junctions are studied by applying OTCTCA method. The numerical results show that the conductance obviously exponentially decays with the increase of molecular length. When stretching molecular junctions, steps with a certain width are presented in conductance traces. Especially, in stretching process of 4, 4′-bipyridine molecular junction, if the terminal N atom is broken from flat part of electrode tip and exactly there is a surface Au atom on the tip nearby the N atom, the molecule generally turns to absorb on the surface Au atom, which further results in another lower conductance step in the traces as the experimental probing. Nature Publishing Group 2016-02-25 /pmc/articles/PMC4766509/ /pubmed/26911451 http://dx.doi.org/10.1038/srep21946 Text en Copyright © 2016, Macmillan Publishers Limited http://creativecommons.org/licenses/by/4.0/ This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/
spellingShingle Article
Liu, Ran
Wang, Chuan-Kui
Li, Zong-Liang
A method to study electronic transport properties of molecular junction: one-dimension transmission combined with three-dimension correction approximation (OTCTCA)
title A method to study electronic transport properties of molecular junction: one-dimension transmission combined with three-dimension correction approximation (OTCTCA)
title_full A method to study electronic transport properties of molecular junction: one-dimension transmission combined with three-dimension correction approximation (OTCTCA)
title_fullStr A method to study electronic transport properties of molecular junction: one-dimension transmission combined with three-dimension correction approximation (OTCTCA)
title_full_unstemmed A method to study electronic transport properties of molecular junction: one-dimension transmission combined with three-dimension correction approximation (OTCTCA)
title_short A method to study electronic transport properties of molecular junction: one-dimension transmission combined with three-dimension correction approximation (OTCTCA)
title_sort method to study electronic transport properties of molecular junction: one-dimension transmission combined with three-dimension correction approximation (otctca)
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4766509/
https://www.ncbi.nlm.nih.gov/pubmed/26911451
http://dx.doi.org/10.1038/srep21946
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