title: Analysis of polyaddition levels in i-Sc3NC80.
abstract: Using the density functional method, the stabilities of highly hydrogenated and fluorinated [80]fullerenes, both empty and containing the Sc3N molecule, have been calculated. Addition of 44 atoms to i-Sc3NC80 is predicted to be most favorable due to the formation of six octahedrally located benzenoid rings, while addition of up to 52 atoms (consistent with preliminary fluorination data) gives a structure stabilized by the presence of four benzenoid rings. The most stable isomers at this addition level have been determined and the relative stabilities of a number of C80H52, C80F52, and i-Sc3NC80H52 species calculated. The hydrogenation of the i-Sc3NC80 has been computed to be more difficult than the corresponding partner, C80. From the geometrical point of view, the Sc3N molecule is planar in the parent [80]fullerene but is calculated to be pyramidal in some of the hydrogenated/fluorinated derivatives. Moreover, in these it has fixed locations due to orbital interactions arising from deformation of the cage and the presence of localized double bonds.
authors.affiliation: Departament de Química Física i Inorgànica, Universitat Rovira i Virgili, 43005 Tarragona, Catalonia, Spain.
authors.forename: Josep M
authors.initials: JM
authors.lastname: Campanera
authors.forename: Malcolm I
authors.initials: MI
authors.lastname: Heggie
authors.forename: Roger
authors.initials: R
authors.lastname: Taylor