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Stabilization energies in charged tetracene clusters : quantum chemical and microelectrostatic calculations

Stabilization energies in charged tetracene clusters ...

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dc.contributor.author Eilmes, Andrzej [SAP11015606] pl
dc.date.accessioned 2019-07-16T08:01:15Z
dc.date.available 2019-07-16T08:01:15Z
dc.date.issued 2009 pl
dc.identifier.issn 2083-1331 pl
dc.identifier.uri https://ruj.uj.edu.pl/xmlui/handle/item/79166
dc.language eng pl
dc.rights Udzielam licencji. Uznanie autorstwa - Użycie niekomercyjne - Bez utworów zależnych 3.0 *
dc.rights.uri http://creativecommons.org/licenses/by-nc-nd/3.0/legalcode *
dc.title Stabilization energies in charged tetracene clusters : quantum chemical and microelectrostatic calculations pl
dc.type JournalArticle pl
dc.description.physical 629-635 pl
dc.description.additional Bibliogr. s. 635. pl
dc.identifier.weblink http://www.materialsscience.pwr.wroc.pl/bi/vol27no3/articles/ms_03_elm.pdf pl
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.subject.en tetracene pl
dc.subject.en polarization energy pl
dc.subject.en electron detachment energy pl
dc.description.volume 27 pl
dc.description.number 3 pl
dc.identifier.eissn 2083-134X pl
dc.title.journal Materials Science Poland pl
dc.language.container eng pl
dc.date.accession 2019-07-16 pl
dc.affiliation Wydział Chemii : Zakład Metod Obliczeniowych Chemii pl
dc.subtype Article pl
dc.rights.original CC-BY-NC-ND; otwarte czasopismo; ostateczna wersja wydawcy; w momencie opublikowania; 0 pl
dc.identifier.project ROD UJ / OP pl


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Udzielam licencji. Uznanie autorstwa - Użycie niekomercyjne - Bez utworów zależnych 3.0 Except where otherwise noted, this item's license is described as Udzielam licencji. Uznanie autorstwa - Użycie niekomercyjne - Bez utworów zależnych 3.0