AM1 treatment of endohedrally hydrogen doped fullerene, nH(2)@C-60

作者：Turker L; Erkoc S^*

来源：Journal of Molecular Structure (Theochem), 2003, 638: 37-40.

DOI：10.1016/S0166-1280(03)00421-4

• fullerenes
• C-60
• hydrogen
• endohedral doping
• hydrogen storage

Endohedrally hydrogen doped C-60 systems, nH(2)@C-60 (n : 9,12,15,19,21,24) have been theoretically investigated at the level of AMI (RHF) type quantum chemical treatment. It has been found that n : 24 is the maximum number of hydrogen molecules which should result a stable composite system. The calculations indicate that all these structures are stable but highly endothermic. Also some geometrical and physicochemical properties of these structures are reported.

• 出版日期2003-10-24