Chalcanthrene-fullerene complexes: A theoretical study

In this work we have considered a series of 10 chalcanthrenes-fullerene complexes that were studied by the BLYP density functional theory (DFT) approach. A complete series of chalcanthrenes (C12H8XY, in which X, Y = O, S, Se, Te) were studied for energetic, structural and vibrational changes.