Abstract
Understanding the charge transfer pathway and ionization behavior of fullerenes is one of the main conditions for its broad application in batteries. In this paper we observed the possibility to enhance and to control charge transfer by encaging Fe atom inside the carcass of single unit of fullerene C60 in gas phase. By quantum chemical methods it was shown that inside the C60 the Fe atom could be located in three potential wells that determined Fermi level, energy gap and electronic absorption spectrum of the Fe@C60 composite. The influence of external electric field in the range of 0.1÷0.5 V/Å on behavior of the Fe atom inside the fullerene C60 was studied by means of Ehrenfest molecular dynamics. The regularities of charge transfer depending on the initial potential well of the Fe atom were revealed.
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