A theoretical investigation of the decoration of the fullerene C60 with iron oxides
Anton R. El Zanin1, Sergey V. Boroznin1;
1Volgograd State University, Volgograd, Russia
Abstract
Nanocomposites consist of metal oxides and carbon nanomaterials, such as fullerenes, can find applications in different spheres of the science, technology and industry. In the present work the processes of decoration of fullerene C60 with iron oxides FeO, Fe2O3, Fe3O4 were investigated using the density functional theory methods on the B3LYP/6-31G level. Five positions of the adsorption on the surface of the fullerene were considered: 1) above the carbon atom, 2) above the centre of the ordinary bond, 3) above the centre of the double bond, 4) above the centre of the pentagon, and 5) above the centre of the hexagon. Step-by-step approach of the metal oxides to the fullerene in considered adsorption positions allows constructing energy curves of the interaction and observing adsorption process. The most energetically favorable adsorption positions for all considered oxides were defined. Charge distribution was estimated using the Mulliken scheme. The electron density shifts from the iron atoms of the oxides to the carbon atoms of the fullerene. It was established that by the procedure of the surface modification of the fullerene C60 with iron oxides energy gap value can be controlled. Obtained results can be useful for designing new devices for optoelectronics and gas sensors.
Speaker
El Zanin Anton
Volgograd State University
Russia
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