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'Endohedral Fullerenes' in keywords
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1998 (1)
1Author    Andrea Gruß, MichaelC. Böhm, Joachim Schulte, Klaus-Peter DinseRequires cookie*
 Title    An ab initio Hartree-Fock Investigation of Endohedral Sc@C  
 Abstract    The electronic structure of endohedral Sc@C 82 with a C 82 cage of C 2v symmetry has been studied by ab initio Hartree-Fock (HF) calculations. The optimized position of Sc in the configuration of minimum energy is predicted to be on the two-fold axis of the fullerene cage. In the corresponding configuration Sc is above the center of a hexagon of site symmetry C 2 . This structure of C 2v symmetry is nearly degenerate with C s and C t structures with Sc slightly displaced from the center of the coordinated hexagon. The binding energy of the endohedral complex is larger than 3.55 eV. The ab initio HF data of the C 2v topoisomer of the fullerene unit are compared with new experimental findings and HF results derived for the 3(C 2) topoisomer of the C 82 cage. 
  Reference    Z. Naturforsch. 53a, 801—805 (1998); received June 12 1998 
  Published    1998 
  Keywords    Endohedral Fullerenes, Electronic Structure, ab initio Calculations 
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 TEI-XML for    default:Reihe_A/53/ZNA-1998-53a-0801.pdf 
 Identifier    ZNA-1998-53a-0801 
 Volume    53