Simple view
Full metadata view
Authors
Statistics
Stabilization energies in charged tetracene clusters : quantum chemical and microelectrostatic calculations
tetracene
polarization energy
electron detachment energy
Theoretical calculations of the stabilization energy for an excess electron in tetracene clusters are presented. Vertical detachment energies were calculated for small clusters (up to 7 tetracene molecules) using the quantum-chemical DFT method. For larger clusters and an infinite 2D layer of tetracene molecules, the self-consistent polarization field (SCPF) method was used to calculate the polarization energy for a tetracene anion. Both DFT and SCPF results show that the charge stabilization energy increases rapidly with the cluster size and, even for clusters of less than 10 tetracene molecules, amounts to more than 50% of the bulk crystal value, which is in agreement with the conclusions of a recent experimental work.
dc.abstract.en | Theoretical calculations of the stabilization energy for an excess electron in tetracene clusters are presented. Vertical detachment energies were calculated for small clusters (up to 7 tetracene molecules) using the quantum-chemical DFT method. For larger clusters and an infinite 2D layer of tetracene molecules, the self-consistent polarization field (SCPF) method was used to calculate the polarization energy for a tetracene anion. Both DFT and SCPF results show that the charge stabilization energy increases rapidly with the cluster size and, even for clusters of less than 10 tetracene molecules, amounts to more than 50% of the bulk crystal value, which is in agreement with the conclusions of a recent experimental work. | pl |
dc.affiliation | Wydział Chemii : Zakład Metod Obliczeniowych Chemii | pl |
dc.contributor.author | Eilmes, Andrzej - 127871 | pl |
dc.date.accession | 2019-07-16 | pl |
dc.date.accessioned | 2019-07-16T08:01:15Z | |
dc.date.available | 2019-07-16T08:01:15Z | |
dc.date.issued | 2009 | pl |
dc.date.openaccess | 0 | |
dc.description.accesstime | w momencie opublikowania | |
dc.description.additional | Bibliogr. s. 635. | pl |
dc.description.number | 3 | pl |
dc.description.physical | 629-635 | pl |
dc.description.version | ostateczna wersja wydawcy | |
dc.description.volume | 27 | pl |
dc.identifier.eissn | 2083-134X | pl |
dc.identifier.issn | 2083-1331 | pl |
dc.identifier.project | ROD UJ / OP | pl |
dc.identifier.uri | https://ruj.uj.edu.pl/xmlui/handle/item/79166 | |
dc.identifier.weblink | http://www.materialsscience.pwr.wroc.pl/bi/vol27no3/articles/ms_03_elm.pdf | pl |
dc.language | eng | pl |
dc.language.container | eng | pl |
dc.rights | Udzielam licencji. Uznanie autorstwa - Użycie niekomercyjne - Bez utworów zależnych 3.0 Polska | * |
dc.rights.licence | CC-BY-NC-ND | |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/3.0/legalcode | * |
dc.share.type | otwarte czasopismo | |
dc.subject.en | tetracene | pl |
dc.subject.en | polarization energy | pl |
dc.subject.en | electron detachment energy | pl |
dc.subtype | Article | pl |
dc.title | Stabilization energies in charged tetracene clusters : quantum chemical and microelectrostatic calculations | pl |
dc.title.journal | Materials Science Poland | pl |
dc.type | JournalArticle | pl |
dspace.entity.type | Publication |
* The migration of download and view statistics prior to the date of April 8, 2024 is in progress.
Views
0
Views per month
Open Access