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Structural and electronic properties of cyanide-coated fullerene C20@(CN)n(n=0-20): An ab initio approach

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Abstract.

Density functional theory calculations at the LDA level have been performed to investigate the geometrical structure, stabilities and electronic properties of cyanide-coated fullerene C20@(CN) n, with \(n=0-20\) in the ground state. From the binding energy, dissociation energy and second-order energy, even-number-coated fullerenes are more stable than odd-number ones. C20 has been successfully coated with electron-withdrawing group CN, achieving fullerene electron acceptors which have low-LUMO levels. The lowest LUMO value obtained for C20@(CN)12 is -5.89 eV, which is comparable with or lower than that of C60 and C60@(CN)2 fullerenes. Each of the cyanide coatings makes the fullerenes more stable with a larger HOMO-LUMO gap. Designed cyanide-coated fullerene compounds are promising and progressive to achieve a wider range of donor materials and high efficiencies in organic photovoltaic devices.

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Authors and Affiliations

  1. Abant İzzet Baysal University, Faculty of Engineering and Architecture, Department of Computer Engineering, 14280, Bolu, Turkey

    Ferhat Demiray

  2. Bitlis Eren University, Faculty of Arts & Science, Department of Physics, 13000, Bitlis, Turkey

    İsa Sıdır & Yadigar Gülseven Sıdır

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  1. Ferhat Demiray
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  2. İsa Sıdır
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  3. Yadigar Gülseven Sıdır
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Correspondence to Ferhat Demiray.

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Demiray, F., Sıdır, İ. & Gülseven Sıdır, Y. Structural and electronic properties of cyanide-coated fullerene C20@(CN)n(n=0-20): An ab initio approach. Eur. Phys. J. Plus 131, 250 (2016). https://doi.org/10.1140/epjp/i2016-16250-0

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  • DOI: https://doi.org/10.1140/epjp/i2016-16250-0

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