| In present paper we report results of computer simulation of crystalline and electronic structure of the molecular complexes: fullerene C60 and Leuco Crystal Violet (LCV). Quantum chemical calculations regard to 3D nanocluster which is built up of three layers comprising nine C60 LCV 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 AFM data. Thus, it can be successfully used for investigation of crystalline and electronic structures of fullerene-based nanomaterials. |
full paper (pdf, 116 Kb)