We calculated the adsorption behaviors of Au clusters on different crystal planes of SnS₂ via first principles methods. Due to the surface dangling bonds and surface atomic arrangements, the (101) plane shows lower formation energy (−5.29 eV) to Au clusters as compared to the (001) surface (−3.77 eV) of SnS₂. This indicates the Au clusters prefer to stick on the (101) surface of SnS₂, which is further confirmed by the experimental results. The calculated HOMO and LUMO reveal the excited electron transfer behavior between Au clusters and the (101) surface of SnS₂. The photoluminescence spectra, photocurrent and photocatalytic experiments of AuNCs and SnS₂ nanoparticles support the electron transfer mechanisms.

我们通过第一性原理方法计算了 Au 团簇在 SnS ₂不同晶面上的吸附行为。由于表面悬空键和表面原子排列，与SnS ₂的(001) 表面(-3.77 eV) 相比，(101) 平面对Au 团簇显示出较低的形成能(-5.29 eV) 。这表明Au 团簇更喜欢粘附在SnS ₂的（101）表面，实验结果进一步证实了这一点。计算的 HOMO 和 LUMO 揭示了 Au 簇和 SnS ₂的（101）表面之间的激发电子转移行为。AuNCs和SnS ₂的光致发光光谱、光电流和光催化实验 纳米粒子支持电子转移机制。