- PII
- S0044453725060055-1
- DOI
- 10.31857/S0044453725060055
- Publication type
- Article
- Status
- Published
- Authors
- Volume/ Edition
- Volume 99 / Issue number 6
- Pages
- 866-871
- Abstract
- We present a computational study of the most energetically stable conformations and properties thereof in the dysprosium endohedral compounds of the MN@C type modified by exhohedral functionalization. We report the most stable configurations of the endohedral cluster and demonstrate good performance of the density functional theory (DFT) in combination with the large-core effective core potential (ECP) that incorporates the 4f-shell of the dysprosium ions.
- Keywords
- эндоэдральные фуллерены внешнесферная функционализация конформационное разнообразие квантово-химические расчеты
- Date of publication
- 11.12.2024
- Year of publication
- 2024
- Number of purchasers
- 0
- Views
- 12
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