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<p>The structures, electronic properties, and magnetism of TiMnSi<sub><i>n</i></sub> (<i>n</i> = 3–18) clusters were investigated using density functional theory calculations. Structural evolution shows that Ti and Mn atoms remain adjacent across all sizes. As size increases, Mn becomes encapsulated around <i>n</i> = 8, Ti at <i>n</i> = 15, and both metals are fully encapsulated at <i>n</i> = 18, forming endohedral structures. Hirshfeld charge analysis reveals Ti as an electron donor and Mn as an acceptor. The average binding energy increases monotonically with size. Positive peaks in the second-order energy difference occur at <i>n</i> = 5, 10, 12, and 15, with the highest value at <i>n</i> = 12 coinciding with a maximum α HOMO–LUMO gap, indicating exceptional stability for TiMnSi<sub>12</sub>. AdNDP analysis reveals 26 π electrons in TiMnSi<sub>12</sub>, satisfying the 4N<sub>π</sub> + 2 aromaticity rule. Magnetic analysis shows Mn as the primary source of magnetism, with Ti–Mn coupling alternating between ferromagnetic and antiferromagnetic configurations depending on size.</p>

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A theoretical investigation of the structural, electronic, and magnetic properties of TiMnSin (n = 3 − 18) clusters

  • 期刊论文

  • 发表日期：

    2026年8月4日

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  • Yarui Wang,
  • Hui Pan,
  • Linyuan Lian,
  • Kai Wang

摘要

The structures, electronic properties, and magnetism of TiMnSin (n = 3–18) clusters were investigated using density functional theory calculations. Structural evolution shows that Ti and Mn atoms remain adjacent across all sizes. As size increases, Mn becomes encapsulated around n = 8, Ti at n = 15, and both metals are fully encapsulated at n = 18, forming endohedral structures. Hirshfeld charge analysis reveals Ti as an electron donor and Mn as an acceptor. The average binding energy increases monotonically with size. Positive peaks in the second-order energy difference occur at n = 5, 10, 12, and 15, with the highest value at n = 12 coinciding with a maximum α HOMO–LUMO gap, indicating exceptional stability for TiMnSi12. AdNDP analysis reveals 26 π electrons in TiMnSi12, satisfying the 4Nπ + 2 aromaticity rule. Magnetic analysis shows Mn as the primary source of magnetism, with Ti–Mn coupling alternating between ferromagnetic and antiferromagnetic configurations depending on size.