najoNanosystems: Physics, Chemistry, MathematicsНаносистемы: физика, химия, математика2220-80542305-7971Университет ИТМОnajo-920Research ArticleСтатьиElectronic structure and stabilization of C60 fullerene encapsulating actinide atomRyzhkovM. V.

620990, Ekaterinburg

ryz@ihim.uran.ruIvanovskiiA. L.

620990, Ekaterinburg

DelleyB.

CH-5232, Villigen PSI

Institute of Solid State Chemistry, Ural Branch of the Russian Academy of SciencesRussian FederationPaul Scherrer Institut WHGA 123Switzerland20141508202554494508Copyright © Ryzhkov M.V., Ivanovskii A.L., Delley B., 20252025Ryzhkov M.V., Ivanovskii A.L., Delley B.Ryzhkov M.V., Ivanovskii A.L., Delley B.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://nanojournal.ifmo.ru/jour/article/view/920

The geometry optimization of the neutral molecules An@C60 (An = Th – Md) was carried out using the DFT based Dmol3 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 C60 cage were obtained. The most stable non-central positions are favored over the position of actinide in the fullerene center for all An@C60 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@C60 row. The effective charges on the actinide atoms were calculated using integral scheme incorporated in RDV and Hirshfeld procedure of DMol3 code.

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The authors declare that there are no conflicts of interest present.