Harms Haley, Stollenwerk Andrew J, Cunningham Connor, Sadler Caden, O'Leary Evan, Kidd Timothy E, Lukashev Pavel V
Department of Physics, University of Northern Iowa, Cedar Falls, IA 50614, United States of America.
Department of Physics and Astronomy, Iowa State University, Ames, IA 50011, United States of America.
J Phys Condens Matter. 2024 Oct 14;37(1). doi: 10.1088/1361-648X/ad7fae.
Here, we present results of a computational and experimental study of adsorption of various metals on MoS. In particular, we analyzed the binding mechanism of four metallic elements (Ag, Au, Cu, Ni) on MoS. Among these elements, Ni exhibits the strongest binding and lowest mobility on the surface of MoS. On the other hand, Au and Ag bond very weakly to the surface and have very high mobilities. Our calculations for Cu show that its bonding and surface mobility are between these two groups. Experimentally, Ni films exhibit a composition characterized by randomly oriented nanoscale clusters. This is consistent with the larger cohesive energy of Ni atoms as compared with their binding energy with MoS, which is expected to result in 3D clusters. In contrast, Au and Ag tend to form atomically flat plateaued structures on MoS, which is contrary to their larger cohesive energy as compared to their weak binding with MoS. Cu displays a surface morphology somewhat similar to Ni, featuring larger nanoscale clusters. However, unlike Ni, in many cases Cu exhibits small plateaued surfaces on these clusters. This suggests that Cu likely has two competing mechanisms that cause it to span the behaviors seen in the Ni and Au/Ag film morphologies. These results indicate that calculations of the initial binding conditions could be useful for predicting film morphologies. In addition, out calculations show that the adsorption of adatoms with odd electron number like Ag, Au, and Cu results in 100% spin-polarization and integer magnetic moment of the system. Adsorption of Ni adatoms, with even electron number, does not induce a magnetic transition.
在此，我们展示了各种金属在二硫化钼（MoS）上吸附的计算和实验研究结果。具体而言，我们分析了四种金属元素（银、金、铜、镍）在MoS上的结合机制。在这些元素中，镍在MoS表面表现出最强的结合力和最低的迁移率。另一方面，金和银与表面的结合非常弱，迁移率很高。我们对铜的计算表明，其结合力和表面迁移率介于这两组之间。实验上，镍膜呈现出以随机取向的纳米级团簇为特征的组成。这与镍原子与其与MoS的结合能相比具有更大的内聚能一致，预计会形成三维团簇。相比之下，金和银倾向于在MoS上形成原子级平整的平台结构，这与其与MoS的弱结合相比具有更大的内聚能相反。铜呈现出与镍 somewhat 相似的表面形态，具有较大的纳米级团簇。然而，与镍不同的是，在许多情况下，铜在这些团簇上呈现出小的平台表面。这表明铜可能有两种相互竞争的机制，导致它跨越了镍和金/银膜形态中所观察到的行为。这些结果表明，初始结合条件的计算对于预测膜形态可能是有用的。此外，我们的计算表明，像银、金和铜这样具有奇数电子数的吸附原子的吸附会导致系统100%的自旋极化和整数磁矩。具有偶数电子数的镍吸附原子的吸附不会诱导磁转变。
