Electronic State of Arsenic endo-atom and indices of interatomic bonds in[As@Ni12As20]3-/0, As20, Ni12As20, As@C60, and As@C70 Clusters
- Authors: Semenov S.G1, Bedrina M.E2, Klemeshev V.A2
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Affiliations:
- B.P. Konstantinov Petersburg Institute of Nuclear Physics, National Research Center “Kurchatov Institute”
- St. Petersburg State University
- Issue: Vol 93, No 2 (2023)
- Pages: 322-328
- Section: Articles
- URL: https://journals.rcsi.science/0044-460X/article/view/145011
- DOI: https://doi.org/10.31857/S0044460X23020191
- EDN: https://elibrary.ru/QDADCY
- ID: 145011
Cite item
Abstract
The DFT PBE0/SDD method was used to calculate bond lengths and bond indices in As20, Ni12As20, [As@Ni12As20]3-, As@C60 and As@C70 clusters. The degrees of oxidation and reduction of the endo -atom and the shell are expressed in terms of the populations of one-electron states localized in these components of the complexes. Each As atom in clusters has a entirely localized lone electron pair. The arsenic atom inside fullerenes retains the electronic configuration and spin of the ground state of the free As atom. Inside the [Ni12As20]6- shell, it has an oxidation state of 3+. There is no covalent bond between the endo -atom and the shell in clusters. The bond indices refute the opinion about the “onion” structure of [As@Ni12@As20]3-: the nickel atoms are not bonded to each other, the As-As bond indices are three times lower than in As20.
About the authors
S. G Semenov
B.P. Konstantinov Petersburg Institute of Nuclear Physics, National Research Center “Kurchatov Institute”
M. E Bedrina
St. Petersburg State University
Email: m.bedrina@mail.ru
V. A Klemeshev
St. Petersburg State University
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