Record number :
Title of article :
Electronic structure of endohedral fullerenes An@C28 (An = Th – Md)
Author/Authors :
Ryzhkov، نويسنده , , Mikhail V. and Ivanovskii، نويسنده , , Alexander L. and Delley، نويسنده , , Bernard، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2012
Pages :
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Abstract :
The geometry optimization of the neutral molecules An@C28 (An = Th – Md) was carried out using the DFT based Dmol3 method. For the calculations of electronic structure of these complexes we used the fully relativistic discrete variational method (RDV). The systems containing Th, Pa, U, Np and Pu have considerable energetic stability. It was found, that the 5f-orbitals contribution to chemical bonding is close to that of the 6d-states for the first half of An@C28 row. The effective charges on the atoms were calculated using integral scheme incorporated in RDV and Hirshfeld procedure of DMol3.
Keywords :
Fullerenes , Ab initio methods , Relativistic calculations
Journal title :
Computational and Theoretical Chemistry
Link To Document :