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<p>In this work, the structural architectures and physicochemical properties of (HF)<i>ₙ</i>(H₂O)₂ (<i>n</i> = 1–10) clusters are systematically explored via a synergistic combination of genetic algorithms (GA) and density functional theory (DFT). Geometric optimizations are first performed at the B3LYP-D3BJ/6-311 + + G(d, p) level of theory, with subsequent energy refinements carried out using the CCSD(T)/aug-cc-pVDZ method to ensure high accuracy. New lower lying structures for (HF)<sub>5</sub>(H<sub>2</sub>O)<sub>2</sub> and (HF)<sub>6</sub>(H<sub>2</sub>O)<sub>2</sub> clusters are found. The two waters are adjacent in (HF)(H<sub>2</sub>O)<sub>2</sub> and (HF)<sub>8</sub>(H<sub>2</sub>O)<sub>2</sub>, while in other size clusters they are apart by one or two HF molecules. The bond angles of F-O⋯H, O-H⋯F and F-H⋯F hydrogen bonds tend to be linear with increasing cluster size. Stability, structural, UV-vis, RDG and interaction energy analyses are conducted, along with discussions on the variations of average binding energy and effective hydrogen bond energy. RDG analysis confirms hydrogen bonding as the key stabilizing factor across all clusters. Thermodynamic behaviors during successive HF addition are investigated. Most addition processes are spontaneous, except for the transformation from (HF)₄(H₂O)₂ to (HF)₅(H₂O)₂. Stability evaluations show that (HF)₂(H₂O)₂, (HF)₆(H₂O)₂, and (HF)₈(H₂O)₂ are energetically favorable.</p>

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First-principals study on the size evolution and property study of (HF)n(H2O)2(n = 1–10) clusters

  • 期刊论文

  • 发表日期：

    2026年6月25日

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  • Zhimei Tian,
  • Detian Song,
  • Chongfu Song

摘要

In this work, the structural architectures and physicochemical properties of (HF)ₙ(H₂O)₂ (n = 1–10) clusters are systematically explored via a synergistic combination of genetic algorithms (GA) and density functional theory (DFT). Geometric optimizations are first performed at the B3LYP-D3BJ/6-311 + + G(d, p) level of theory, with subsequent energy refinements carried out using the CCSD(T)/aug-cc-pVDZ method to ensure high accuracy. New lower lying structures for (HF)5(H2O)2 and (HF)6(H2O)2 clusters are found. The two waters are adjacent in (HF)(H2O)2 and (HF)8(H2O)2, while in other size clusters they are apart by one or two HF molecules. The bond angles of F-O⋯H, O-H⋯F and F-H⋯F hydrogen bonds tend to be linear with increasing cluster size. Stability, structural, UV-vis, RDG and interaction energy analyses are conducted, along with discussions on the variations of average binding energy and effective hydrogen bond energy. RDG analysis confirms hydrogen bonding as the key stabilizing factor across all clusters. Thermodynamic behaviors during successive HF addition are investigated. Most addition processes are spontaneous, except for the transformation from (HF)₄(H₂O)₂ to (HF)₅(H₂O)₂. Stability evaluations show that (HF)₂(H₂O)₂, (HF)₆(H₂O)₂, and (HF)₈(H₂O)₂ are energetically favorable.