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<p>A systematic density functional theory (DFT) investigation has been carried out to explore the size dependent structural evolution and associated electronic, optical, and vibrational properties of stoichiometric cadmium oxide clusters, Cd₃O₃, Cd₁₂O₁₂, and Cd₂₄O₂₄, selected along the magic number growth sequence. The optimized geometries reveal a clear transformation from a compact planar Cd₃O₃ ring to highly symmetric, cage like architectures in Cd₁₂O₁₂ and Cd₂₄O₂₄, highlighting the role of size-driven self-assembly in stabilizing larger clusters. Conceptual DFT descriptors indicate a gradual narrowing of the HOMO-LUMO gap, decreased chemical hardness, and increased electrophilicity with increasing cluster size, reflecting size- and geometry-induced softening of the electronic structure. Electrostatic potential analyses show consistent charge transfer from Cd to O atoms in all clusters. Time dependent DFT calculations demonstrate that all clusters are optically active in the ultraviolet and visible regions, with a progressive red shift in the main absorption features as the cage size increases. Overall, this study establishes that size dependent cage formation governs the stability and functional properties of CdO nanoclusters, underscoring their potential as building blocks for cluster assembled materials and size tuneable optoelectronic applications.</p> Graphical Abstract <p></p>

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Size-driven cage formation and its impact on electronic and optical properties in cadmium oxide clusters: a DFT study

  • 期刊论文

  • 发表日期：

    2026年7月7日

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  • Parimal M. Tandel,
  • Debesh R. Roy

摘要

A systematic density functional theory (DFT) investigation has been carried out to explore the size dependent structural evolution and associated electronic, optical, and vibrational properties of stoichiometric cadmium oxide clusters, Cd₃O₃, Cd₁₂O₁₂, and Cd₂₄O₂₄, selected along the magic number growth sequence. The optimized geometries reveal a clear transformation from a compact planar Cd₃O₃ ring to highly symmetric, cage like architectures in Cd₁₂O₁₂ and Cd₂₄O₂₄, highlighting the role of size-driven self-assembly in stabilizing larger clusters. Conceptual DFT descriptors indicate a gradual narrowing of the HOMO-LUMO gap, decreased chemical hardness, and increased electrophilicity with increasing cluster size, reflecting size- and geometry-induced softening of the electronic structure. Electrostatic potential analyses show consistent charge transfer from Cd to O atoms in all clusters. Time dependent DFT calculations demonstrate that all clusters are optically active in the ultraviolet and visible regions, with a progressive red shift in the main absorption features as the cage size increases. Overall, this study establishes that size dependent cage formation governs the stability and functional properties of CdO nanoclusters, underscoring their potential as building blocks for cluster assembled materials and size tuneable optoelectronic applications.

Graphical Abstract