Выпуски

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2010

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том 8 / 

выпуск 2

 



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D. V. LOPATIN and E. S. CHIRKIN
«Electronic Structure of Molecular Complexes Based on C60 Fullerene: DFT Study »
397–405 (2010)

PACS numbers: 31.15.-p, 31.15.E-, 36.40.Cg, 61.46.Bc, 71.20.Tx, 81.05.ub

In a given paper, we report new information concerning electronic structure of the molecular complexes: TMPDA?C60, Bz4BTPE?C60, LMG?C60, and LCV?C60. As shown, each donor molecule forms several types of shortened Van der Waals contacts with adjacent molecules of fullerene. All complexes can be assigned to semiconductors. The molecular complexes under investigation have more fine electronic structure than the isolated C60 fullerenes and the donor molecules. Shift and increase in number of lines in the spectrum of molecular complexes take place in comparison with the spectrum of both individual C60 fullerenes and donor molecules.

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