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<p>In this study, the structure and properties of MB<sub>12</sub><sup>0/−</sup>(M = Li, Na, K, Rb, Cs) clusters were investigated by combining the CALYPSO structure prediction method with DFT calculations. Alkali metal doping caused minimal geometric changes, mainly adding the dopant to the boron framework. When Li is used as the dopant, the cluster exhibits the highest average binding energy and the largest energy gap, signifying its superior physical and chemical stability. Analysis of the electronic structure reveals that B−2p orbitals dominate the molecular orbitals of the clusters, with significant hybridization between s and p orbitals. This hybridization enhances the stability of the clusters by strengthening the σ and π bonds. AdNDP and LOL analyses further confirmed the stabilizing role of s-p hybridization in CsB<sub>12</sub><sup>0/−</sup> clusters. This study provides a theoretical basis for understanding the effects of alkali metal doping on the structures and properties of boron clusters and offers valuable insights for further experimental research on boron-based nanomaterials.</p> Graphical Abstract <p></p>

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Study on structures, electronic, Spectral and Thermodynamic Properties of MB120/− (M = Li, Na, K, Rb, Cs)

  • 期刊论文

  • 发表日期：

    2026年2月9日

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  • MiaoDan Wei,
  • YanFei Hu,
  • YuanYuan Wu,
  • DeHui Zhou,
  • ZhiWei Tan,
  • YunLing Yang,
  • JunLi Wang

摘要

In this study, the structure and properties of MB120/−(M = Li, Na, K, Rb, Cs) clusters were investigated by combining the CALYPSO structure prediction method with DFT calculations. Alkali metal doping caused minimal geometric changes, mainly adding the dopant to the boron framework. When Li is used as the dopant, the cluster exhibits the highest average binding energy and the largest energy gap, signifying its superior physical and chemical stability. Analysis of the electronic structure reveals that B−2p orbitals dominate the molecular orbitals of the clusters, with significant hybridization between s and p orbitals. This hybridization enhances the stability of the clusters by strengthening the σ and π bonds. AdNDP and LOL analyses further confirmed the stabilizing role of s-p hybridization in CsB120/− clusters. This study provides a theoretical basis for understanding the effects of alkali metal doping on the structures and properties of boron clusters and offers valuable insights for further experimental research on boron-based nanomaterials.

Graphical Abstract