Calculations on endohedral C74 complexes.
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.
Slanina
Zdenĕk
Z
Department of Theoretical Molecular Science, Institute for Molecular Science, Myodaiji, Okazaki 444-8585, Japan.
Uhlík
Filip
F
Lee
Shyi-Long
SL
Adamowicz
Ludwik
L
Nagase
Shigeru
S
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
D037741:Fullerenes; D046911:Macromolecular Substances; D002244:Carbon