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Electronic structure of the complexes of fullerene C₆₀ with polyaromatic molecules

Authors:	LG Bulusheva AV Okotrub DV Konarev RN Lyubovskaya

Institution:	^a Nikolaev Institute of Inorganic Chemistry, Siberian Branch of Russian Academy of Sciences, 3 Ak. Lavrentyeva Avenue,630090 Novosibirsk, Russian Federation ^b Institute for Problems of Chemical Physics, Russian Academy of Science, 142432 Chrnogolovka, Moscow Region, Russian Federation

Abstract:	Electronic structure of the complexes of fullerene C₆₀ with triphenylene (TP) and 9,10-diphenylantracene (DPA) has been studied by an X-ray fluorescent spectroscopy. The C Kα spectrum of a complex was shown to be almost an additive sum of the C Kα spectra measured for fullerene and organic ligand. The quantum-chemical calculation of a DPA·C₆₀ structural unit using density functional theory (DFT) revealed a slight charge transfer from DPA molecule to the C₆₀ cage. The intermolecular interaction in the complex was found to proceed through quit energy deep molecular orbitals.

Keywords:	Fullerene C₆₀ complexes X-ray fluorescent spectra Density functional calculation
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