Features of superexchange nonresonant tunneling conductance in anchored molecular wires

A modified superexchange model is used to clarify the physical mechanisms for the formation of nonresonant tunneling conductance in terminated molecular wires. Due to the specific relationship between its key parameters, this model has wider areas of applicability compared to the flat-barrier model...

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Main Authors: Elmar G. Petrov, Yevgen V. Shevchenko, Vladislav Snitsarev, Victor V. Gorbach, Andrey V. Ragulya, Svetlana Lyubchik
Format: Article
Language:English
Published: AIP Publishing LLC 2019-11-01
Series:AIP Advances
Online Access:http://dx.doi.org/10.1063/1.5124386
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spelling doaj-9c0b0f662b804f8aa57319b8332280532020-11-25T01:55:53ZengAIP Publishing LLCAIP Advances2158-32262019-11-01911115120115120-1110.1063/1.5124386Features of superexchange nonresonant tunneling conductance in anchored molecular wiresElmar G. Petrov0Yevgen V. Shevchenko1Vladislav Snitsarev2Victor V. Gorbach3Andrey V. Ragulya4Svetlana Lyubchik5Bogolyubov Institute for Theoretical Physics, National Academy of Sciences of Ukraine, Kiev UA-03680, UkraineBogolyubov Institute for Theoretical Physics, National Academy of Sciences of Ukraine, Kiev UA-03680, UkraineMontclair State University, Montclair, New Jersey 07043, USANanotechcenter LLC, Kiev 03142, UkraineNanotechcenter LLC, Kiev 03142, UkraineREQUIMTE, Departomento Quimica, FCT, Universidade Nova de Lisboa, Caparica 2829-516, PortugalA modified superexchange model is used to clarify the physical mechanisms for the formation of nonresonant tunneling conductance in terminated molecular wires. Due to the specific relationship between its key parameters, this model has wider areas of applicability compared to the flat-barrier model and the standard superexchange model, which are widely involved for the physical interpretation of experimental results. Moreover, the results obtained in the two latest models appear in the modified model as characteristic limiting cases. Our estimates show that the exponential decay of conductance, characterized by an attenuation factor β (per repeating unit), is limited by the conditions β ≤ 1.2 and β ≥ 3.7 for the flat-barrier and standard models, respectively. At the same time, the modified superexchange model yields β > 0, which, thus, allows us to analyze the tunneling conductance in molecular wires containing both saturated and conjugated bonds. We also show that for a small number of N repeating wire units (about 3–6 depending on the value of β), the exponential dependence of conductance on N is violated and, accordingly, contact conductance is not identical to conductance at N = 0. Formulas are found which, on the basis of experimental data, make it possible to establish the values of superexchange parameters as well as indicate the conditions of possible hybridization between the orbitals of the anchor groups and the adjacent end units belonging to the interior wire region. One example is the establishment of features in the tunneling conductance of terminated alkane chains caused by the nature of their anchor groups.http://dx.doi.org/10.1063/1.5124386
collection DOAJ
language English
format Article
sources DOAJ
author Elmar G. Petrov
Yevgen V. Shevchenko
Vladislav Snitsarev
Victor V. Gorbach
Andrey V. Ragulya
Svetlana Lyubchik
spellingShingle Elmar G. Petrov
Yevgen V. Shevchenko
Vladislav Snitsarev
Victor V. Gorbach
Andrey V. Ragulya
Svetlana Lyubchik
Features of superexchange nonresonant tunneling conductance in anchored molecular wires
AIP Advances
author_facet Elmar G. Petrov
Yevgen V. Shevchenko
Vladislav Snitsarev
Victor V. Gorbach
Andrey V. Ragulya
Svetlana Lyubchik
author_sort Elmar G. Petrov
title Features of superexchange nonresonant tunneling conductance in anchored molecular wires
title_short Features of superexchange nonresonant tunneling conductance in anchored molecular wires
title_full Features of superexchange nonresonant tunneling conductance in anchored molecular wires
title_fullStr Features of superexchange nonresonant tunneling conductance in anchored molecular wires
title_full_unstemmed Features of superexchange nonresonant tunneling conductance in anchored molecular wires
title_sort features of superexchange nonresonant tunneling conductance in anchored molecular wires
publisher AIP Publishing LLC
series AIP Advances
issn 2158-3226
publishDate 2019-11-01
description A modified superexchange model is used to clarify the physical mechanisms for the formation of nonresonant tunneling conductance in terminated molecular wires. Due to the specific relationship between its key parameters, this model has wider areas of applicability compared to the flat-barrier model and the standard superexchange model, which are widely involved for the physical interpretation of experimental results. Moreover, the results obtained in the two latest models appear in the modified model as characteristic limiting cases. Our estimates show that the exponential decay of conductance, characterized by an attenuation factor β (per repeating unit), is limited by the conditions β ≤ 1.2 and β ≥ 3.7 for the flat-barrier and standard models, respectively. At the same time, the modified superexchange model yields β > 0, which, thus, allows us to analyze the tunneling conductance in molecular wires containing both saturated and conjugated bonds. We also show that for a small number of N repeating wire units (about 3–6 depending on the value of β), the exponential dependence of conductance on N is violated and, accordingly, contact conductance is not identical to conductance at N = 0. Formulas are found which, on the basis of experimental data, make it possible to establish the values of superexchange parameters as well as indicate the conditions of possible hybridization between the orbitals of the anchor groups and the adjacent end units belonging to the interior wire region. One example is the establishment of features in the tunneling conductance of terminated alkane chains caused by the nature of their anchor groups.
url http://dx.doi.org/10.1063/1.5124386
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