Walen Holly, Liu Da-Jiang, Oh Junepyo, Yang Hyun Jin, Kim Yousoo, Thiel P A
Department of Chemistry, Iowa State University, Ames, Iowa 50011, USA.
Ames Laboratory of the USDOE, Ames, Iowa 50011, USA.
Phys Chem Chem Phys. 2016 Feb 14;18(6):4891-901. doi: 10.1039/c5cp07817b.
Using a combination of scanning tunneling microscopy and density functional theory (DFT) calculations, we have identified a set of related Au-S complexes that form on Au(100), when sulfur adsorbs and lifts the hexagonal surface reconstruction. The predominant complex is diamond-shaped with stoichiometry Au4S5. All of the complexes can be regarded as combinations of S-Au-S subunits. The complexes exist within, or at the edges of, p(2 × 2) sulfur islands that cover the unreconstructed Au regions, and are observed throughout the range of S coverage examined in this study, 0.009 to 0.12 monolayers. A qualitative model is developed which incorporates competitive formation of complexes, Au rafts, and p(2 × 2) sulfur islands, as Au atoms are released by the surface structure transformation.
通过结合扫描隧道显微镜和密度泛函理论（DFT）计算，我们确定了一组相关的金 - 硫配合物，当硫吸附并消除金（100）表面的六方重构时，这些配合物会在金（100）表面形成。主要的配合物呈菱形，化学计量比为Au4S5。所有这些配合物都可视为S - Au - S亚基的组合。这些配合物存在于覆盖未重构金区域的p(2×2)硫岛内部或边缘，并且在本研究中所考察的硫覆盖度范围（0.009至0.12单层）内均能观察到。随着金原子因表面结构转变而释放，我们建立了一个定性模型，该模型纳入了配合物、金筏和p(2×2)硫岛的竞争形成过程。
