High-symmetry low-energy structures of C60H60 and related fullerenes and nanotubes

Details High-symmetry low-energy structures of C60H60 and related fullerenes and nanotubes High-symmetry low-energy structures of C60H60 and related fullerenes and nanotubes

Mar 2008

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2008phrvb..77k5402z&link_type=abstract

Physical Review B, vol. 77, Issue 11, id. 115402

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Other Topics In The Theory Of The Electronic Structure Of Atoms And Molecules, Nanotubes, Clusters, Fullerenes And Related Materials

Scientific paper

The structure, symmetry, and stability of C60H60 are studied by ab initio density functional theory and second order Møller-Plesset perturbation theory. It is shown that the lowest energy high symmetry (D5d) cage of C60H60 is obtained by “puckering” of the H-C-C-H bonds through the endohydral bonding of ten C-H pairs of the full icosahedral fullerene. Such puckering can also lead to alternative D5d symmetric structures and to other partially hydrogenated fullerenes which have been already synthesized as well as to single wall carbon nanotubes. The infrared spectrum of the proposed structure(s) is compatible with analogous astronomical data on the basis of which the existence of C60H60 in stellar atmospheres was postulated.

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