How many hydrogen molecules can be inserted into C-60? Comments on the paper 'AM1 treatment of endohedrally hydrogen doped fullerene, nH(2)@C-60' by L. Turker and S. Erkoc [J. Mol. Struct. (Theochem) 638 (2003) 37-40]

摘要

The possibility of the formation of endohedral complexes between H-2 molecules and C-60 fullerene is discussed on the basis of general geometric considerations as well as the results of molecular mechanics calculations. The obtained results revealed that only one hydrogen molecule being incorporated inside the C-60 cage can form the stable complex in agreement with geometric considerations and recent experimental data. The reliability of semiempirical methods to study the problem of H-2 insertion into C-60 is also discussed. (c) 2005 Elsevier B.V. All rights reserved.