AM1 treatment of some C60H2 and Be@C60H2 systems

Date

2002-07-26

Author

Türker, Burhan Lemi

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Vicinally hydrogenated C-60 and endohedrally beryllium-doped vicinally hydrogenated C-60 structures are considered within the framework of AM1(SCF) type semiempirical calculations. The regioisomers and stereoisomers of the hydrogenated products are compared from thermodynamic point of view. Endohedrally beryllium-atom doping has been found stable for C60H2 systems having hydrogens inside the cage.

Subject Keywords

AM1 calculations, Be@C60H2, Hydrofullerenes, Hydrogenation, C60H2

URI

https://hdl.handle.net/11511/62391

Collections

Department of Chemistry, Article