Abstract
The possibility of the formation of endohedral complexes between H2 molecules and C60 fullerene is discussed on the basis of general geometric considerations as well as the results of density functional based tight binding (DFTB) calculations. The obtained results reveal that only one hydrogen molecule being incorporated inside the C60 cage can form the stable complex in agreement with geometric considerations and recent experimental data. It is also shown that for large numbers of encapsulated hydrogen molecules, some of them become chemisorbed on the inner surface of the cage. We show that for the capsule side wall eventually breaks and the mechanism of its breaking is studied by DFTB molecular dynamics simulations thus, this complex seems to be highly improbable.
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