Towards first-principles based modeling of poly-3-alkylthiophenes: The nature of interactions in 2,2´-bithiophene dimer
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61389013%3A_____%2F13%3A00391355" target="_blank" >RIV/61389013:_____/13:00391355 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.cplett.2013.02.061" target="_blank" >http://dx.doi.org/10.1016/j.cplett.2013.02.061</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.cplett.2013.02.061" target="_blank" >10.1016/j.cplett.2013.02.061</a>
Alternative languages
Result language
angličtina
Original language name
Towards first-principles based modeling of poly-3-alkylthiophenes: The nature of interactions in 2,2´-bithiophene dimer
Original language description
In this Letter, we report on the directionality of intermolecular interactions in 2,2´-bithiophene dimer. The decomposition of interaction energy is performed using the density-functional theory-symmetry-adapted perturbation theory. Since in .pi. -conjugated dimers in stacked alignments the dispersion energy is expected to play a crucial role in their stabilization, special attention is paid to this quantity estimated at various levels of theoretical approximation. The primary finding of this study is that a simple exchange-dispersion potential correctly describes the interactions in the studied dimer.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BM - Solid-state physics and magnetism
OECD FORD branch
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Result continuities
Project
<a href="/en/project/GAP205%2F10%2F2280" target="_blank" >GAP205/10/2280: Photogeneration and charge transport in molecular semiconductors for organic photovoltaics</a><br>
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Chemical Physics Letters
ISSN
0009-2614
e-ISSN
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Volume of the periodical
566
Issue of the periodical within the volume
12 April
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
4
Pages from-to
67-70
UT code for WoS article
000317349300014
EID of the result in the Scopus database
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