Computational synthesis of hydrogenated fullerenes from C₆₀ to C₆₀H₆₀.
Hydrogenation from C(60) to C(60)H(60) was studied by an unrestricted broken spin symmetry Hartree-Fock approach implemented in semiempirical codes based on the AM1 technique. The calculations focused on the successive addition of hydrogen molecules to the fullerene cage following the identification of the cage target atoms by calculating the highest atomic chemical susceptibility at each step. The results obtained are analyzed from energy, symmetry, and composition perspectives.
Peoples' Friendship University of Russia, 117197 Moscow, Russia. sheka@icp.ac.ru
Elena F
EF
Sheka
D000465:Algorithms; D003198:Computer Simulation; D037741:Fullerenes / Q000737:chemistry*; D054879:Halogenation; D006859:Hydrogen / Q000737:chemistry*; D006865:Hydrogenation; D008956:Models, Chemical; D015394:Molecular Structure
D037741:Fullerenes; D006859:Hydrogen