Single-molecule electronic materials. Conductance of π-conjugated oligomers within quasi-correlated tight-binding model

Single-molecule electronic materials. Conductance of π-conjugated oligomers within quasi-correlated tight-binding model

For computing electric conductance through organic nanowire of conjugated type we make use of the recently proposed quasi-correlated tight-binding (QCTB) method. The appropriate Green's function (GF) matrices are constructed, and simple numerical algorithms are given for them. Moreover, the GF...

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Published in:Functional Materials
Date:2019
Main Author: Luzanov, A.V.
Format: Article
Language:English
Published: НТК «Інститут монокристалів» НАН України 2019
Subjects:
Modeling and simulation
Online Access:https://nasplib.isofts.kiev.ua/handle/123456789/157411
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Journal Title:Digital Library of Periodicals of National Academy of Sciences of Ukraine
Cite this:Single-molecule electronic materials. Conductance of π-conjugated oligomers within quasi-correlated tight-binding model / A.V. Luzanov // Functional Materials. — 2019. — Т. 26, № 1. — С. 152-163. — Бібліогр.: 45 назв. — англ.

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Digital Library of Periodicals of National Academy of Sciences of Ukraine
id nasplib_isofts_kiev_ua-123456789-157411
record_format dspace
spelling Luzanov, A.V.
2019-06-20T03:24:40Z
2019-06-20T03:24:40Z
2019
Single-molecule electronic materials. Conductance of π-conjugated oligomers within quasi-correlated tight-binding model / A.V. Luzanov // Functional Materials. — 2019. — Т. 26, № 1. — С. 152-163. — Бібліогр.: 45 назв. — англ.
1027-5495
DOI:https://doi.org/10.15407/fm26.01.152
https://nasplib.isofts.kiev.ua/handle/123456789/157411
For computing electric conductance through organic nanowire of conjugated type we make use of the recently proposed quasi-correlated tight-binding (QCTB) method. The appropriate Green's function (GF) matrices are constructed, and simple numerical algorithms are given for them. Moreover, the GF analytical solutions are obtained for finite-sized polyene chains and other systems. A special attention is paid to conjugated oligomers with various strength of electron correlation. In particular, we find that in polyquinoids the conventional Huckel and restricted Hartree-Fock methods lead, in contrast to QCTB, to a nonphysical increase of GF matrix elements for far separate contacts.
en
НТК «Інститут монокристалів» НАН України
Functional Materials
Modeling and simulation
Single-molecule electronic materials. Conductance of π-conjugated oligomers within quasi-correlated tight-binding model
Article
published earlier
institution Digital Library of Periodicals of National Academy of Sciences of Ukraine
collection DSpace DC
title Single-molecule electronic materials. Conductance of π-conjugated oligomers within quasi-correlated tight-binding model
spellingShingle Single-molecule electronic materials. Conductance of π-conjugated oligomers within quasi-correlated tight-binding model
Luzanov, A.V.
Modeling and simulation
title_short Single-molecule electronic materials. Conductance of π-conjugated oligomers within quasi-correlated tight-binding model
title_full Single-molecule electronic materials. Conductance of π-conjugated oligomers within quasi-correlated tight-binding model
title_fullStr Single-molecule electronic materials. Conductance of π-conjugated oligomers within quasi-correlated tight-binding model
title_full_unstemmed Single-molecule electronic materials. Conductance of π-conjugated oligomers within quasi-correlated tight-binding model
title_sort single-molecule electronic materials. conductance of π-conjugated oligomers within quasi-correlated tight-binding model
author Luzanov, A.V.
author_facet Luzanov, A.V.
topic Modeling and simulation
topic_facet Modeling and simulation
publishDate 2019
language English
container_title Functional Materials
publisher НТК «Інститут монокристалів» НАН України
format Article
description For computing electric conductance through organic nanowire of conjugated type we make use of the recently proposed quasi-correlated tight-binding (QCTB) method. The appropriate Green's function (GF) matrices are constructed, and simple numerical algorithms are given for them. Moreover, the GF analytical solutions are obtained for finite-sized polyene chains and other systems. A special attention is paid to conjugated oligomers with various strength of electron correlation. In particular, we find that in polyquinoids the conventional Huckel and restricted Hartree-Fock methods lead, in contrast to QCTB, to a nonphysical increase of GF matrix elements for far separate contacts.
issn 1027-5495
url https://nasplib.isofts.kiev.ua/handle/123456789/157411
fulltext
citation_txt Single-molecule electronic materials. Conductance of π-conjugated oligomers within quasi-correlated tight-binding model / A.V. Luzanov // Functional Materials. — 2019. — Т. 26, № 1. — С. 152-163. — Бібліогр.: 45 назв. — англ.
work_keys_str_mv AT luzanovav singlemoleculeelectronicmaterialsconductanceofπconjugatedoligomerswithinquasicorrelatedtightbindingmodel
first_indexed 2025-11-24T04:44:25Z
last_indexed 2025-11-24T04:44:25Z
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