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<p>We employed density functional theory to systematically investigate the structures and electronic properties of Si<sub><i>n</i></sub>, GeSi<sub><i>n</i>–1</sub>, and Ge<sub>2</sub>Si<sub><i>n</i>–2</sub> (<i>n</i> = 3–20) clusters. These three clusters demonstrate high resemblances in their structures and electronic properties. Geometric structure resemblances of these clusters are quantified via root mean square deviation analysis, whereas electronic structure similarities are validated through a multi-parametric assessment incorporating vertical ionization potential, electron affinity, chemical hardness, HOMO–LUMO gap, average binding energy, secondary energy difference, and density of state. The isoelectronic Si<sub>10</sub>, GeSi<sub>9</sub>, and Ge<sub>2</sub>Si<sub>8</sub> clusters are confirmed as superatoms through the spatial distribution of canonical molecular orbitals, exhibiting the same electronic configuration of (1S)<sup>2</sup>(1P)<sup>6</sup>(1D)<sup>10</sup>(2S)<sup>2</sup>(1F)<sup>14</sup>(2P)<sup>6</sup>.</p>

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Unveiling the resemblances in structures and electronic properties of Sin, GeSin–1, and Ge2Sin–2 clusters for n = 3–20

  • 期刊论文

  • 发表日期：

    2025年8月20日

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  • Feipeng Zhang,
  • Rui Chen,
  • Chaoyong Wang,
  • Kai Wang

摘要

We employed density functional theory to systematically investigate the structures and electronic properties of Sin, GeSin–1, and Ge2Sin–2 (n = 3–20) clusters. These three clusters demonstrate high resemblances in their structures and electronic properties. Geometric structure resemblances of these clusters are quantified via root mean square deviation analysis, whereas electronic structure similarities are validated through a multi-parametric assessment incorporating vertical ionization potential, electron affinity, chemical hardness, HOMO–LUMO gap, average binding energy, secondary energy difference, and density of state. The isoelectronic Si10, GeSi9, and Ge2Si8 clusters are confirmed as superatoms through the spatial distribution of canonical molecular orbitals, exhibiting the same electronic configuration of (1S)2(1P)6(1D)10(2S)2(1F)14(2P)6.