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Issue 79, 2016
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Abnormally high oscillator strengths of the graphene nanoribbons electronic spectrum: quantum chemistry calculations

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Abstract

Armchair-edged narrow graphene nanoribbons (GNRs) are modelled by semi-empirical Hartree–Fock based quantum chemistry method ZINDO/S-CI. Electronic transitions with abnormally high oscillator strengths of over 200 are found in long GNRs (over 150 hexagonal carbon rings). We argue that this high optical absorption is caused by the structure of molecular orbitals and by the system size, and not by the configuration interaction.

Graphical abstract: Abnormally high oscillator strengths of the graphene nanoribbons electronic spectrum: quantum chemistry calculations

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Publication details

The article was received on 24 Feb 2016, accepted on 01 Aug 2016 and first published on 02 Aug 2016


Article type: Communication
DOI: 10.1039/C6RA04528F
Citation: RSC Adv., 2016,6, 75937-75942
  • Open access: Creative Commons BY license
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    Abnormally high oscillator strengths of the graphene nanoribbons electronic spectrum: quantum chemistry calculations

    V. G. Maslov, A. I. Svitenkov and V. V. Krzhizhanovskaya, RSC Adv., 2016, 6, 75937
    DOI: 10.1039/C6RA04528F

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