Single-molecule electronic materials. Conductance of π-conjugated oligomers within quasi-correlated tight-binding model
Vernadsky National Library of Ukraine
Переглянути архів Інформація| Поле | Співвідношення | |
| Title |
Single-molecule electronic materials. Conductance of π-conjugated oligomers within quasi-correlated tight-binding model
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| Creator |
Luzanov, A.V.
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| Subject |
Modeling and simulation
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| 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.
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| Date |
2019-06-20T03:24:40Z
2019-06-20T03:24:40Z 2019 |
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| Type |
Article
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| Identifier |
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 |
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| Language |
en
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| Relation |
Functional Materials
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| Publisher |
НТК «Інститут монокристалів» НАН України
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