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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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Article information


Submitted
24 Feb 2016
Accepted
01 Aug 2016
First published
02 Aug 2016

This article is Open Access

RSC Adv., 2016,6, 75937-75942
Article type
Communication

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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