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A density functional investigation on electronic and geometrical properties of (TbN)n (n=1-18) nanoclusters
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DOI：10.1007/s11051-026-06579-0.png)
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Abstract
En 中文
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.
Keywords:
(TbN)(n) nanoclusters
Semiconductor electronic properties
Relative stabilities
HOMO-LUMO gaps
Nanomaterials, modeling and simulation
Journal
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2.6
Papers:
379
Citations:
1.3W
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