Structure and electronic properties of fullerene derivative: quantum chemical calculations

Abstract

In present paper we report results of computer simulation of crystalline and electronic structure of the molecular complexes - fullerene C60 and LCV (Leuco Crystal Violet), C60 and Bz4BTPE (tetrabenzo(1,2-bis[4H-thiopyran-4-ylidene]ethene)), C60 and LMG (Leucomalachite Green), C60 and TMPDA (N,N,N',N'-tetramethyl-pphenylenediamine)). Quantum chemical calculations regard to 3D molecular cluster built of up to several layers C60•and donor molecules each. Electronic structure modeling results in the HOMO-LUMO gap width. It is shown that given modeling procedure produce the results corresponding to the X-ray diffraction data and AFM data. Thus, it can be successfully used for investigation of crystalline and electronic structures of fullerene-based materials.