We report first-principle based studies of the adsorption interaction of astatine species on a gold surface. These studies are aimed primarily at the support and interpretation of gas chromatographic experiments with superheavy elements, tennessine (Ts, Z=117$Z=117$), a heavier homologue of At, and possibly its pseudo-homologue nihonium (Nh, Z=113$Z=113$). We use gold clusters with up to 69 atoms to simulate the adsorption sites and estimate the desorption energies of At & AtOH from a stable gold (111) surface. To describe the electronic structure of At-Au_n$\mathrm{At}-{\mathrm{Au}}_{\mathrm{n}}$ and AtOH-Au_n$\mathrm{AtOH}-{\mathrm{Au}}_{\mathrm{n}}$ complexes, we combine accurate shape-consistent relativistic pseudopotentials and non-collinear two-component relativistic density functional theory. The predicted desorption energies of At and AtOH on gold are 130±10$130\pm 10$ kJ/mol and 90±10$90\pm 10$ kJ/mol, respectively. These results confirm the validity of the estimates derived from chromatographic data (147±15$147\pm 15$ kJ/mol for At, and ${100}_{-10}^{+20}$ kJ/mol for AtOH).

我们报告基于第一原理的studies素在金表面上的吸附相互作用的研究。这些研究主要旨在支持和解释具有超重元素田纳西丁的气相色谱实验（Ts，Z = 117$ž=117$），是At的较重同源物，并且可能是其伪同源的Nihonium（Nh，Z = 113$ž=113$）。我们使用具有多达69个原子的金簇来模拟吸附位点，并估计来自稳定金（111）表面的At＆AtOH的解吸能。描述At-Au _n的电子结构$\mathrm{在}--{\mathrm{金}}_{\mathrm{ñ}}$和AtOH-Au _n$\mathrm{AtOH}--{\mathrm{金}}_{\mathrm{ñ}}$配合物，我们结合了精确的形状一致的相对论伪势和非共线两分量相对论密度泛函理论。At和AtOH在金上的预计解吸能为130±10$130\pm 10$kJ / mol和90±10$90\pm 10$kJ / mol。这些结果证实了从色谱数据得出的估计值的有效性（147±15$147\pm 15$ 原子力的kJ / mol ${100}_{--10}^{+20}$ 对于AtOH为kJ / mol）。