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<p>This study presents a density functional theory (DFT) investigation of the interactions between [Au(XCH₃)₂]⁻ anionic complexes (X = S, Se, Te) and a gold(111) surface modeled by an Au₂₆ cluster. Dispersion-corrected functionals (PBE-D3(BJ) and TPSS-D3(BJ)) were employed to explore the structural, electronic, and energetic features governing the adsorption of these chalcogen–gold species. Geometry optimizations reveal that the complexes consistently adopt bridge-type coordination on the Au₂₆ cluster, stabilizing the gold adatom between two surface atoms. Energy decomposition analysis (EDA) demonstrates that polarization and charge transfer are the dominant contributions to stabilization, with dispersion playing a significant secondary role. Natural population analysis (NPA) and Wiberg bond indices (WBIs) confirm charge delocalization from the ligands toward the gold adatom and surface. Topological analyses (NCI and QTAIM) further visualize the presence of stabilizing Au–X and Au–Au contacts, with attractive and repulsive regions correlating with the energetic decomposition. The overall results highlight the cooperative role of chalcogen identity in modulating gold–ligand interactions, providing valuable insights into the design of functionalized gold surfaces and nanostructured materials.</p> Graphical Abstract <p></p>

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Theoretical insights into the interaction of [Au(XCH₃)₂]⁻ (X = S, Se, Te) complexes with Au(111) surface cluster: a density functional study

  • 期刊论文

  • 发表日期：

    2026年2月9日

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  • Pablo Herrera,
  • María Luisa Ceron,
  • Sebastián Miranda-Rojas,
  • Fernando Mendizabal

摘要

This study presents a density functional theory (DFT) investigation of the interactions between [Au(XCH₃)₂]⁻ anionic complexes (X = S, Se, Te) and a gold(111) surface modeled by an Au₂₆ cluster. Dispersion-corrected functionals (PBE-D3(BJ) and TPSS-D3(BJ)) were employed to explore the structural, electronic, and energetic features governing the adsorption of these chalcogen–gold species. Geometry optimizations reveal that the complexes consistently adopt bridge-type coordination on the Au₂₆ cluster, stabilizing the gold adatom between two surface atoms. Energy decomposition analysis (EDA) demonstrates that polarization and charge transfer are the dominant contributions to stabilization, with dispersion playing a significant secondary role. Natural population analysis (NPA) and Wiberg bond indices (WBIs) confirm charge delocalization from the ligands toward the gold adatom and surface. Topological analyses (NCI and QTAIM) further visualize the presence of stabilizing Au–X and Au–Au contacts, with attractive and repulsive regions correlating with the energetic decomposition. The overall results highlight the cooperative role of chalcogen identity in modulating gold–ligand interactions, providing valuable insights into the design of functionalized gold surfaces and nanostructured materials.

Graphical Abstract