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Recent progress in quantum chemistry of hetero[8]circulenes
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-0716-3385
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-1763-9383
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2017 (English)In: Molecular Physics, ISSN 0026-8976, E-ISSN 1362-3028, Vol. 115, no 17-18, p. 2218-2230Article in journal (Refereed) Published
Abstract [en]

This mini-review presents recent advances in theory of electronic and spectral properties of hetero[8]circulenes used as promising fluorescent emitters for organic light-emitting diodes. Special attention is paid to the possibility of their further functionalisation into one-dimensional and two-dimensional (2D) materials. Such materials are predicted to be useful ambipolar organic semiconductors showing high charge carrier mobility. The porous structure of hetero[8]circulene-based nano-arrays can also provide suitable hydrogen storage materials, biomimetic-type nanopores and ionic channels. They serve as a good example of the density functional theory application for design of stable 2D structures, which extends the family of graphene-like materials. [GRAPHICS] .

Place, publisher, year, edition, pages
Taylor & Francis Group, 2017. Vol. 115, no 17-18, p. 2218-2230
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Theoretical Chemistry
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URN: urn:nbn:se:kth:diva-214526DOI: 10.1080/00268976.2017.1287438ISI: 000408727700023Scopus ID: 2-s2.0-85013030278OAI: oai:DiVA.org:kth-214526DiVA, id: diva2:1145679
Note

QC 20170929

Available from: 2017-09-29 Created: 2017-09-29 Last updated: 2017-09-29Bibliographically approved

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Baryshnikov, Gleb V.Minaeva, Valentina A.Ågren, HansMinaev, Boris F.

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