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Ab initio calculations of tetrahedral hydrogenated buckminsterfullerene

✍ Scribed by Ting Guo; Gustavo E. Scuseria

Publisher: Elsevier Science
Year: 1992
Tongue: English
Weight: 396 KB
Volume: 191
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(92)85584-w

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✦ Synopsis

The equilibrium geometries and relative stabilities of C6oH ~2n ( n = 1-5 ) molecules in Th symmetry are studied at the Hartree-Fock level of theory employing basis sets of double-zeta quality. Hydrogens were allowed to attach to carbon atoms both from the outside (exo-hydrogenation) and the inside (endo-hydrogenation) of the C6o cage. In the totally exo-hydrogenated case, it is found that C6oH36 and C6oH4a are the most stable molecules in the C6oH~2n series. For C6oH6o only, a lower energy isomer is found when 12 H atoms are placed inside the C~o cage. The total energy of this form of C6oH6o is much lower than that of the previously predicted Ih structure, although it may not be easily accessible due to a large barrier for H penetration of C6o.

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