The proximity effect induced by the adsorption of butyl xanthate on the galena (1 0 0) surface and its influence with other butyl xanthate and methyl xanthate have been investigated based on DFT method. The finding shows that the bidentate coordination of butyl xanthate on the galena (1 0 0) surface can cause perturbations of the surrounding atoms. The Pb atoms on the surface are more sensitive than that of the S atoms, and their movements along the z-axis are much greater than the latter atoms; besides, the relaxation of the Pb atoms and single-S atoms decreases with the adsorption distance. The surface atomic charges are also redistributed after the adsorption of butyl xanthate, and the potential energy of Pb atoms increases with the closer distance of the adsorption site, i.e., Pb₂ atoms are more stable than Pb₃ and Pb₄ atoms. Further studies prove that the adsorbed butyl xanthate ligand does have an effect on the re-adsorption of neighboring Pb atoms, and the Pb₂ atoms are more obvious than the Pb₃ atoms.

基于DFT方法研究了丁黄药吸附在方铅矿(1  0  0)表面引起的邻近效应及其与其他丁黄药和甲基黄药的影响。该发现表明，方铅矿 (1  0  0) 表面上丁基黄原酸的双齿配位会引起周围原子的扰动。表面的 Pb 原子比 S 原子更敏感，它们沿 z 轴的运动比后者原子大得多；此外，Pb 原子和单 S 原子的弛豫随着吸附距离的增加而减小。丁基黄药吸附后表面原子电荷也重新分布，Pb原子的势能随着吸附位点的距离越近而增加，即Pb_{2 个}原子比 Pb ₃和 Pb ₄原子更稳定。进一步研究证明，吸附的丁基黄原酸酯配体确实对相邻Pb原子的再吸附有影响，且Pb ₂原子比Pb ₃原子更明显。