Demiray, FerhatSıdır, İsaSıdır, Yadigar Gülseven2021-06-232021-06-2320162190-5444https://doi.org/10.1140/epjp/i2016-16250-0https://hdl.handle.net/20.500.12491/8722Density functional theory calculations at the LDA level have been performed to investigate the geometrical structure, stabilities and electronic properties of cyanide-coated fullerene C-20@(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. C-20 has been successfully coated with electron-withdrawing group CN, achieving fullerene electron acceptors which have low-LUMO levels. The lowest LUMO value obtained for C-20@(CN)(12) is -5.89 eV, which is comparable with or lower than that of C-60 and C-60@(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.eninfo:eu-repo/semantics/closedAccessC-20@(CN)(n) (n=0-20)Low-LUMOLDAArticle10.1140/epjp/i2016-16250-013182-s2.0-84981225223Q2WOS:000400172300001Q2