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<p>Geometric and electronic properties, along with the relative stabilities, of (TbN)<sub>n</sub> (<i>n</i> = 1–18) nanoclusters were systematically investigated using the generalized gradient approximation (GGA) Perdew-Burke-Ernzerhof (PBE) method. Their relative stabilities were evaluated by calculating fragmentation and cluster-binding energies, revealing a particularly stable (TbN)<sub>n</sub> configuration that serves as a promising building block for cluster-assembled nanomaterials. The computed energy gaps of these nanoclusters, spanning 2.5 to 3.8&#xa0;eV, suggest their potential as semiconductor nanomaterials for optoelectronic and energy-related miniaturized devices, with variations dependent on cluster size. Furthermore, size-dependent charge transfer in Tb atoms within (TbN)<sub>n</sub> indicates a mixed ionic-covalent bonding character, contributing to their structural stability. The theoretical findings are in good agreement with experimental observations, validating the computational approach.</p>

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A density functional investigation on electronic and geometrical properties of (TbN)n (n = 1–18) nanoclusters

  • 期刊论文

  • 发表日期：

    2026年3月17日

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  • Run-Ning Zhao,
  • Rui Chen,
  • Fan Lin,
  • Ju-Guang Han,
  • Can Xu

摘要

Geometric and electronic properties, along with the relative stabilities, of (TbN)n (n = 1–18) nanoclusters were systematically investigated using the generalized gradient approximation (GGA) Perdew-Burke-Ernzerhof (PBE) method. Their relative stabilities were evaluated by calculating fragmentation and cluster-binding energies, revealing a particularly stable (TbN)n configuration that serves as a promising building block for cluster-assembled nanomaterials. The computed energy gaps of these nanoclusters, spanning 2.5 to 3.8 eV, suggest their potential as semiconductor nanomaterials for optoelectronic and energy-related miniaturized devices, with variations dependent on cluster size. Furthermore, size-dependent charge transfer in Tb atoms within (TbN)n indicates a mixed ionic-covalent bonding character, contributing to their structural stability. The theoretical findings are in good agreement with experimental observations, validating the computational approach.