Abstract
In present paper we report results of computer simulation of electronic structure of the molecular complexes – fullerene C60 and donors: TMPDA, Bz4BTPE, LMG and LCV. It is shown, that each donor molecules forms several types shortened van-der-Waals contacts with adjacent C60 spheres. All complexes have energy spectrum typical for semiconductors. The molecular orbital spectrum indicates that molecular complexes have more fine electronic structure than the isolated fullerenes C60 and the donor molecules. Displacement and increase in number of lines in the spectrum of molecular complexes in comparison with the spectrum of individual C60 and the donor molecules take place.
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The work was supported by the Russian foundation for basic research (grant 10-02-00763a).
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Lopatin, D.V. (2011). Electronic Structures of Fullerene C60 Derivative: DFT Modeling. In: Zaginaichenko, S., Schur, D., Skorokhod, V., Veziroglu, A., İbrahimoğlu, B. (eds) Carbon Nanomaterials in Clean Energy Hydrogen Systems - II. NATO Science for Peace and Security Series C: Environmental Security, vol 2. Springer, Dordrecht. https://doi.org/10.1007/978-94-007-0899-0_23
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DOI: https://doi.org/10.1007/978-94-007-0899-0_23
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