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...
Збережено в:
| Дата: | 2019 |
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| Автор: | |
| Формат: | Стаття |
| Мова: | English |
| Опубліковано: |
НТК «Інститут монокристалів» НАН України
2019
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| Назва видання: | Functional Materials |
| Теми: | |
| Онлайн доступ: | http://dspace.nbuv.gov.ua/handle/123456789/157411 |
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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Цитувати: | 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. |
Репозитарії
Digital Library of Periodicals of National Academy of Sciences of Ukraine| Резюме: | 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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