https://doi.org/10.1140/epjp/i2016-16250-0
Regular Article
Structural and electronic properties of cyanide-coated fullerene C20@(CN)n(n=0-20): An ab initio approach
1
Abant İzzet Baysal University, Faculty of Engineering and Architecture, Department of Computer Engineering, 14280, Bolu, Turkey
2
Bitlis Eren University, Faculty of Arts & Science, Department of Physics, 13000, Bitlis, Turkey
* e-mail: ferhatdemiray@ibu.edu.tr
Received:
5
February
2016
Revised:
5
May
2016
Accepted:
28
June
2016
Published online:
4
August
2016
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 
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.
© Società Italiana di Fisica and Springer-Verlag Berlin Heidelberg, 2016
