Based on the density functional theory (DFT) method, the geometrical structures, relative stability, electronic, and spectral properties of AuS_n (2 ≤ n ≤ 7) clusters are systematically studied, whose sizes are largely in the range of 0.3–0.5 nm. AuS₄ and AuS₃ show the highest and lowest energy gaps and hence the highest chemical stability and chemical activity, respectively. The total magnetic moment is 3.0 and 1 (or 0) μ_B for AuS₄ and other clusters, respectively, which largely (about 99.9%) arise from the local magnetic moment of S atoms. The average polarization tensor for single atom (<\( \overline{\alpha} \)>) generally increases with increasing the number of S atoms, with the maximum 91.72 a.u. for AuS₇, corresponding to the most significant delocalization effect. AuS₄ cluster exhibits the highest polarizability anisotropic invariant Δα (≈ 350.56 a.u.) and the lowest total dipole moment (≈ 0.06 D) among all systems, corresponding to the strongest anisotropic response to external electric field and the weakest polarization, respectively. The IR, Raman, UV-Vis, and PES spectra are simulated for AuS_n (2 ≤ n ≤ 7) clusters with the structures of the lowest isomers. The O–O and O–H bond lengths, adsorption energies, vibration frequencies, and density of states are also calculated for AuS₄ and AuS₃ adsorbing one O₂ and H₂O molecules, respectively. The adsorption capacity of AuS₃ for both gas molecules is higher than AuS₄, and AuS_n (n = 3, 4) clusters are more favor to adsorb O₂ than H₂O.

基于密度泛函理论（DFT）的方法，该几何结构，相对稳定，电子，和AU的光谱特性上_Ñ（2≤  Ñ  ≤7）簇系统的研究，其尺寸在很大程度上是在0.3-0.5纳米的范围。AuS ₄和AuS ₃表现出最高和最低的能隙，因此分别具有最高的化学稳定性和化学活性。总磁矩为3.0和1（或0）μ_乙用于AUS ₄分别与其他簇，这在很大程度上（约99.9％）从S原子的局部磁矩产生。单原子的平均极化张量（< \（\ overline {\ alpha} \）>）通常随S原子数的增加而增加，AuS ₇的最大值为91.72 au ，对应于最显着的离域作用。AUS ₄簇表现出最高极化率各向异性不变Δ α（≈350.56 AU）和所有的系统中具有最低的总的偶极矩（≈0.06 d），对应于到外部电场分别最强的各向异性响应和最弱极化。红外光谱，拉曼光谱，紫外-可见和PES光谱模拟为AUS _Ñ（2≤  Ñ  ≤7）团簇具有最低异构体的结构。还计算了AuS ₄的O–O和O–H键长，吸附能，振动频率和状态密度和AuS _3分别吸附一个O ₂和H ₂ O分子。AU的吸附容量₃两种气体分子比AUS更高₄，和AUS _Ñ（Ñ  = 3，4）的簇更青睐吸附Ò ₂不是H ₂ O.