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

2003-10-24
Turker, L
Erkoç, Şakir
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.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

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Citation Formats
L. Turker and Ş. Erkoç, “AM1 treatment of endohedrally hydrogen doped fullerene, nH(2)@C-60,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 37–40, 2003, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/57502.