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<p>In this study we employed density functional theory (DFT) using different levels of theory to investigate the structural, electronic, vibrational and optical properties of monomers and dimers SbI<sub>3</sub> and HgI<sub>2</sub> clusters as zero-dimensional units of inorganic molecular clusters (IMCs). The Franck Condon (FC), infrared (IR) and ultraviolet-visible (UV-Vis) spectroscopies were utilized to study the clusters. The result revealed the presence of weak van der Waals forces between the clusters and significant covalent bonding within the clusters. The electronic properties of the clusters exhibit high HOMO-LUMO gaps (i.e., 3.88&#xa0;eV for SbI<sub>3</sub> monomer and 4.1&#xa0;eV for HgI<sub>3</sub> monomer) along with associated chemical hardness values, which point to their high chemical stability indicating the potential for use as dielectric materials. The calculated vibrational properties of the clusters demonstrated their representative vibrational modes and associated frequencies, which agree with relevant experimental observations. Moreover, excited state gradient and vibronic structure tracking analyses shed light into the impact of dimerization on their spectroscopic signatures and the vibronic transitions. Both SbI<sub>3</sub> and HgI<sub>2</sub> molecular units exhibits optical activity in visible range indicating their potential as building block for novel inorganic molecular crystals.</p>

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Investigation on Structural, Electronic, Vibrational and Optical Properties of Molecular Clusters SbI3 and HgI2

  • 期刊论文

  • 发表日期：

    2026年2月2日

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  • Abdul Majid,
  • Hafsa Iqbal,
  • Nimra Zaib Raza,
  • Muhammad Isa Khan,
  • Sajjad Haider,
  • Kamran Alam

摘要

In this study we employed density functional theory (DFT) using different levels of theory to investigate the structural, electronic, vibrational and optical properties of monomers and dimers SbI3 and HgI2 clusters as zero-dimensional units of inorganic molecular clusters (IMCs). The Franck Condon (FC), infrared (IR) and ultraviolet-visible (UV-Vis) spectroscopies were utilized to study the clusters. The result revealed the presence of weak van der Waals forces between the clusters and significant covalent bonding within the clusters. The electronic properties of the clusters exhibit high HOMO-LUMO gaps (i.e., 3.88 eV for SbI3 monomer and 4.1 eV for HgI3 monomer) along with associated chemical hardness values, which point to their high chemical stability indicating the potential for use as dielectric materials. The calculated vibrational properties of the clusters demonstrated their representative vibrational modes and associated frequencies, which agree with relevant experimental observations. Moreover, excited state gradient and vibronic structure tracking analyses shed light into the impact of dimerization on their spectroscopic signatures and the vibronic transitions. Both SbI3 and HgI2 molecular units exhibits optical activity in visible range indicating their potential as building block for novel inorganic molecular crystals.