2025-02-22T10:25:56-05:00 DEBUG: VuFindSearch\Backend\Solr\Connector: Query fl=%2A&wt=json&json.nl=arrarr&q=id%3A%22irk-123456789-157411%22&qt=morelikethis&rows=5
2025-02-22T10:25:56-05:00 DEBUG: VuFindSearch\Backend\Solr\Connector: => GET http://localhost:8983/solr/biblio/select?fl=%2A&wt=json&json.nl=arrarr&q=id%3A%22irk-123456789-157411%22&qt=morelikethis&rows=5
2025-02-22T10:25:56-05:00 DEBUG: VuFindSearch\Backend\Solr\Connector: <= 200 OK
2025-02-22T10:25:56-05:00 DEBUG: Deserialized SOLR response
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...

Full description

Saved in:
Bibliographic Details
Main Author: Luzanov, A.V.
Format: Article
Language:English
Published: НТК «Інститут монокристалів» НАН України 2019
Series:Functional Materials
Subjects:
Modeling and simulation
Online Access:http://dspace.nbuv.gov.ua/handle/123456789/157411
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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.

Similar Items