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Abstract <p>We present a computational study of the most energetically stable conformations and properties thereof in the dysprosium endohedral compounds of the M<sub>3</sub>N@C<sub>80</sub> type modified by exhohedral functionalization. We report the preferable 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 4<i>f</i>-shell of the dysprosium ions.</p>

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Some Aspects of the Endohedral Cluster Orientation in the Exohedrally Functionalized DySc2N@C80 and Dy2ScN@C80 Molecules

  • 期刊论文

  • 发表日期：

    2025年5月27日

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  • A. D. Pykhova,
  • S. M. Sudarkova,
  • I. N. Ioffe

摘要

Abstract

We present a computational study of the most energetically stable conformations and properties thereof in the dysprosium endohedral compounds of the M3N@C80 type modified by exhohedral functionalization. We report the preferable 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.