PM3 treatment of some endohedrally Se and H-2 doped C-60 systems

2005-03-17
Türker, Burhan Lemi
Certain endohedrally Se and hydrogen doped C-60 systems, (Se + nH(2)) @ C-60 have been quantum chemically investigated by using PM3 method at the level of RHF approach. The composite structures are found to be stable but endothermic in nature. The Se@C-60 system is found to be unable to accommodate more than nine hydrogen molecules.