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:
| Опубліковано в: : | Functional Materials |
|---|---|
| Дата: | 2019 |
| Автор: | |
| Формат: | Стаття |
| Мова: | Англійська |
| Опубліковано: |
НТК «Інститут монокристалів» НАН України
2019
|
| Теми: | |
| Онлайн доступ: | https://nasplib.isofts.kiev.ua/handle/123456789/157411 |
| Теги: |
Додати тег
Немає тегів, Будьте першим, хто поставить тег для цього запису!
|
| 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| _version_ | 1862532439284383744 |
|---|---|
| author | Luzanov, A.V. |
| author_facet | Luzanov, A.V. |
| 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. |
| collection | DSpace DC |
| container_title | 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.
|
| first_indexed | 2025-11-24T04:44:25Z |
| format | Article |
| fulltext | |
| id | nasplib_isofts_kiev_ua-123456789-157411 |
| institution | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| issn | 1027-5495 |
| language | English |
| last_indexed | 2025-11-24T04:44:25Z |
| publishDate | 2019 |
| publisher | НТК «Інститут монокристалів» НАН України |
| 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 |
| spellingShingle | Single-molecule electronic materials. Conductance of π-conjugated oligomers within quasi-correlated tight-binding model Luzanov, A.V. Modeling and simulation |
| title | 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_short | 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 |
| topic | Modeling and simulation |
| topic_facet | Modeling and simulation |
| url | https://nasplib.isofts.kiev.ua/handle/123456789/157411 |
| work_keys_str_mv | AT luzanovav singlemoleculeelectronicmaterialsconductanceofπconjugatedoligomerswithinquasicorrelatedtightbindingmodel |