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<p>The bonding mechanisms that determine the relative stability of small Ga and As clusters remain under incomplete exploration. Here, we examine selected Ga<sub>n</sub>As<sub>m</sub> clusters (n, m ≤ 3) as chemically motivated models for local bonding motifs in larger aggregates. This computational study uses Density Functional Theory (DFT) to obtain the binding energies, molecular orbitals, and energy decomposition analysis (EDA) to assess the factors controlling Ga-Ga, Ga-As, and As-As bond strengths. Our study reveals that As–As bonds are stronger than Ga–Ga bonds, mainly because of more favorable electrostatic and orbital contributions. Accordingly, As-rich small clusters are more stabilized than Ga-rich analogues. The segregation trends are governed primarily by the balance between Pauli repulsion and σ-orbital interactions, while π-orbital contributions are more closely associated with magnetic-response signatures than with thermodynamic stability alone. NICS calculations, intergpreted together with molecular orbital analysis and current density results, suggest that As₃-like and Ga₃-like environments display distinct paratropic and diatropic responses; however, these magnetic criteria are used as complementary descriptors rather than as stand-alone measures of aromaticity.</p>

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Understanding the bond strengths between Ga and As through GanAsm clusters (n, m ≤ 3)

  • 期刊论文

  • 发表日期：

    2026年6月18日

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  • José Aarón Rodríguez-Jimenez,
  • Faustino Aguilera-Granja,
  • Erik Díaz-Cervantes,
  • Juvencio Robles

摘要

The bonding mechanisms that determine the relative stability of small Ga and As clusters remain under incomplete exploration. Here, we examine selected GanAsm clusters (n, m ≤ 3) as chemically motivated models for local bonding motifs in larger aggregates. This computational study uses Density Functional Theory (DFT) to obtain the binding energies, molecular orbitals, and energy decomposition analysis (EDA) to assess the factors controlling Ga-Ga, Ga-As, and As-As bond strengths. Our study reveals that As–As bonds are stronger than Ga–Ga bonds, mainly because of more favorable electrostatic and orbital contributions. Accordingly, As-rich small clusters are more stabilized than Ga-rich analogues. The segregation trends are governed primarily by the balance between Pauli repulsion and σ-orbital interactions, while π-orbital contributions are more closely associated with magnetic-response signatures than with thermodynamic stability alone. NICS calculations, intergpreted together with molecular orbital analysis and current density results, suggest that As₃-like and Ga₃-like environments display distinct paratropic and diatropic responses; however, these magnetic criteria are used as complementary descriptors rather than as stand-alone measures of aromaticity.