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<p>This theoretical study provides a comprehensive investigation into the structural and electronic properties of the Li<sub>x</sub>N<sub>y</sub> (x + y=6) cluster series. Although limited prior studies have explored specific structures, a systematic analysis determining their properties across the entire compositional range has been lacking. Using the CALYPSO method followed by MP2/6-311 + G* optimizations, multiple isomers for each stoichiometry were predicted and energy-ranked. Focusing on the global minimum configurations, the results reveal diverse geometries: 3D for Li6, Li5N, and N6; planar for Li4N2, Li3N3, and Li2N4; and linear for LiN5. Based on binding energies and chemical hardness, N6 and LiN5 emerge as the most stable species. Electronic analyses reveal a clear evolutionary trend. NBO and QTAIM results confirm that Li–N interactions are predominantly ionic, whereas N–N bonds are covalent, with unique non-nuclear attractors found in Li6 and Li4N2. Furthermore, AdNDP and ELF mapping illustrate a transition from multi-center electron delocalization in Li-rich clusters to highly localized covalent bonding in N-rich systems.</p> Graphical Abstract <p></p>

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Structure Prediction, Bonding Analysis, and Stability of Small Lithium-Nitrogen Clusters LixNy (x + y=6): A Computational Investigation

  • 期刊论文

  • 发表日期：

    2026年7月30日

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  • Abdolkarim Matroudi,
  • Siamak Noorizadeh

摘要

This theoretical study provides a comprehensive investigation into the structural and electronic properties of the LixNy (x + y=6) cluster series. Although limited prior studies have explored specific structures, a systematic analysis determining their properties across the entire compositional range has been lacking. Using the CALYPSO method followed by MP2/6-311 + G* optimizations, multiple isomers for each stoichiometry were predicted and energy-ranked. Focusing on the global minimum configurations, the results reveal diverse geometries: 3D for Li6, Li5N, and N6; planar for Li4N2, Li3N3, and Li2N4; and linear for LiN5. Based on binding energies and chemical hardness, N6 and LiN5 emerge as the most stable species. Electronic analyses reveal a clear evolutionary trend. NBO and QTAIM results confirm that Li–N interactions are predominantly ionic, whereas N–N bonds are covalent, with unique non-nuclear attractors found in Li6 and Li4N2. Furthermore, AdNDP and ELF mapping illustrate a transition from multi-center electron delocalization in Li-rich clusters to highly localized covalent bonding in N-rich systems.

Graphical Abstract