Geodesic
Electronic structure and stabilization of C$_{60}$ fullerenes encapsulating actinide atom
Nanosistemy: fizika, himiâ, matematika, Tome 5 (2014) no. 4, pp. 494-508.

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The geometry optimization of the neutral molecules An@C$_{60}$ (An = Th - Md) was carried out using the DFT based Dmol$^{3}$ method. In order to perform calculations for these complexes' electronic structures, the fully relativistic discrete variational method (RDV) was used. Two types of stable position of metal atom inside the C$_{60}$ cage were obtained. The most stable non-central positions are favored over the position of actinide in the fullerene center for all An@C$_{60}$ complexes. Systems containing light actinides have considerable energetic stability, which is noticeably greater than that of corresponding exohedral and “networked” complexes. The 5f-orbitals' contribution to chemical bonding was found to be noticeably less than that of the 6d-states, even for the complexes at the beginning of An@C$_{60}$ row. The effective charges on the actinide atoms were calculated using integral scheme incorporated in RDV and Hirshfeld procedure of DMol$^{3}$ code.
Keywords: fullerenes, actinides, ab initio methods, relativistic calculations, molecular structure, stability. 
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     author = {M. V. Ryzhkov and A. L. Ivanovskii and B. Delley},
     title = {Electronic structure and stabilization of {C}$_{60}$ fullerenes encapsulating actinide atom},
     journal = {Nanosistemy: fizika, himi\^a, matematika},
     pages = {494--508},
     publisher = {mathdoc},
     volume = {5},
     number = {4},
     year = {2014},
     language = {en},
     url = {http://geodesic.mathdoc.fr/item/NANO_2014_5_4_a4/}
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M. V. Ryzhkov; A. L. Ivanovskii; B. Delley. Electronic structure and stabilization of C$_{60}$ fullerenes encapsulating actinide atom. Nanosistemy: fizika, himiâ, matematika, Tome 5 (2014) no. 4, pp. 494-508. http://geodesic.mathdoc.fr/item/NANO_2014_5_4_a4/