Because of difficulties in a description of host− guest interactions, various theoretical
methods predict different numbers of hydrogen molecules which can be inserted into the …

The recent syntheses of complexes involving some small molecules in opened fullerenes
and those of hydrogen molecule (s) in C60 and C70 are accompanied in the literature by …

Endohedral metallofullerenes (M n@ C m) with single metal atom or metal clusters
encapsulated have been studied extensively due to their unique hybrid structures and novel …

The endohedral complexes of diatomic guest molecules H2, N2, O2, F2, HF, CO, LiH, LiF,
BN, and BeO with C60 have been characterized computationally by employing second …

Twenty years have already been passed since the endohedral fullerene's void ceaselessly
attracts attention of both, experimentalists and theoreticians, computational chemists and …

Confinement of glycine inside C 60 fullerene (gly@ C 60) is analyzed via geometrical,
energetic and deformation density of intermolecular interaction. Results show that both …

Molecular mechanics calculations indicate that the closure, with the preservation of two H2
guests inside C70 host, of the recently synthesized fullerene complex having the cage with a …

The potential energy surfaces for the interior rotation of a series of pairs of noble gas atoms
encapsulated in the C70 cavity have been explored. He2@ C70, Ne2@ C70, Ar2@ C70 …

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 …

Various DFT functionals, including those containing long-range interactions and dispersion,
together with HF and MP2 theoretical methods, were used to identify the number of H2 …