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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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НТК «Інститут монокристалів» НАН України
2019
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irk-123456789-1574112019-06-21T01:24:59Z Single-molecule electronic materials. Conductance of π-conjugated oligomers within quasi-correlated tight-binding model Luzanov, A.V. Modeling and simulation 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. 2019 Article 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 http://dspace.nbuv.gov.ua/handle/123456789/157411 en Functional Materials НТК «Інститут монокристалів» НАН України |
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Digital Library of Periodicals of National Academy of Sciences of Ukraine |
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DSpace DC |
| language |
English |
| topic |
Modeling and simulation Modeling and simulation |
| spellingShingle |
Modeling and simulation Modeling and simulation Luzanov, A.V. Single-molecule electronic materials. Conductance of π-conjugated oligomers within quasi-correlated tight-binding model Functional Materials |
| 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. |
| format |
Article |
| author |
Luzanov, A.V. |
| author_facet |
Luzanov, A.V. |
| author_sort |
Luzanov, A.V. |
| title |
Single-molecule electronic materials. Conductance of π-conjugated oligomers within quasi-correlated tight-binding model |
| 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 |
| publisher |
НТК «Інститут монокристалів» НАН України |
| publishDate |
2019 |
| topic_facet |
Modeling and simulation |
| url |
http://dspace.nbuv.gov.ua/handle/123456789/157411 |
| 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. |
| series |
Functional Materials |
| work_keys_str_mv |
AT luzanovav singlemoleculeelectronicmaterialsconductanceofpconjugatedoligomerswithinquasicorrelatedtightbindingmodel |
| first_indexed |
2023-05-20T17:52:35Z |
| last_indexed |
2023-05-20T17:52:35Z |
| _version_ |
1796154296479252480 |