Composite materials based on the fullerenes and metal oxides have a great potential for applications in different fields of science and technique, in particular, for the formation of the selective and sensitive gas sensors, additives for a transformer oil, systems for the address drug delivery and diagnosis of diseases. Such a circumstance requires clarification of the mechanisms of formation of such composite materials. In the present work the processes of the decoration of the fullerene C₆₀ with iron oxide molecules of various valences: FeO, Fe₂O₃, Fe₃O₄ were studied. Quantum chemical modeling was carried out using the methods of density functional theory at the level of theory B3LYP/6-31G. The adsorption parameters for each of the considered adsorption positions were determined and the most energetically preferred ones were identified. Additional geometry optimization was performed for configurations corresponding to the condition of minimum potential energy. The effect of the modification procedure under consideration on the band gap and charge distribution was studied. It is found that the band gap decreases for all the cases under consideration, and the electron density shifts from the iron atoms of the oxides to the carbon atoms of the fullerene. Based on the approaches of band theory, possible mechanisms leading to a decrease in the band gap are discussed. The results presented in this paper open up a new perspective on the formation of composite materials based on fullerenes and metal oxides. Keywords: fullerenes, iron oxides, density functional theory, charge distribution, band gap.

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Дата начала обработки статистических данных - 27 января 2016 г.