title: Calculations on endohedral C74 complexes.
abstract: While empty C74 is still a rather elusive fullerene, its endohedral derivatives are well established. The report surveys computations for three of C74-based endohedrals--Ca@C74, Ba@C74, and Yb@C74. A set of six C74 cages is considered, namely one cage with isolated pentagons, three isomers with a pentagon-pentagon junction, two structures with one pair of connected pentagons, and one heptagon. Special interest is paid to the Gibbs-energy evaluations for estimations of the relative populations.
authors: Department of Theoretical Molecular Science, Institute for Molecular Science, Myodaiji, Okazaki 444-8585, Japan.
authors: Zdenĕk
authors: Z
authors: Slanina
authors: Filip
authors: F
authors: Uhlík
authors: Shyi-Long
authors: SL
authors: Lee
authors: Ludwik
authors: L
authors: Adamowicz
authors: Shigeru
authors: S
authors: Nagase
mesh_terms: D002244:Carbon / Q000737:chemistry*; D002627:Chemistry, Physical / Q000379:methods; D037741:Fullerenes / Q000737:chemistry*; D046911:Macromolecular Substances; D009682:Magnetic Resonance Spectroscopy; D008956:Models, Chemical; D015233:Models, Statistical; D008962:Models, Theoretical; D008968:Molecular Conformation; D036103:Nanotechnology / Q000379:methods*; D055672:Static Electricity; D013696:Temperature
chemical_list: D037741:Fullerenes; D046911:Macromolecular Substances; D002244:Carbon