CuCOH和MoSO团簇在石墨烯和二硫化钼单层合成中的结构演化和作用

团簇是从原子向固体演化的中间阶段，团簇研究可以从微观角度理解材料生长中的原子行为。石墨烯和MoS2单层是当前最为典型的二维材料，但一些生长的关键微观机理还缺乏理解。铜表面生长石墨烯高达1000oC，熔化的铜会产生铜蒸汽，形成的铜团簇可能比表面更有效分解CH4，还可能形成复杂CuCOH团簇，参与石墨烯的生长。在石墨烯生长完成后，CuCOH团簇可能沉积到石墨烯表面，影响其性能。类似地，高温S蒸汽通过MoO3表面触发了MoS2生长，MoSO团簇的结构、尺寸分布和演变是理解MoS2成核生长的关键。在晶体生长的复杂环境中，研究这些多组元团簇演变十分困难，相关工作长期缺少。本项目拟采用团簇物理、晶体生长理论与机器深度学习相结合方法，深入研究CuCOH和MoSO团簇在复杂环境中的行为，对比二者生长异同，分别建立从团簇到石墨烯和MoS2生长研究的桥梁，可以帮助实验改进二维材料的合成方法。

Cluster is the intermediate structure from atom to bulk material; therefore, the study on cluster can disclose the atomic growth information of 2d material on the micro level. Nowadays, graphene and MoS2 are the most important 2D materials，which have attracted so many experimental explores. However, some important growth mechanism is still unclear. For example, the growth temperature for graphene growth on Cu surface is high to 1000 oC. There are remarkable Cu vapor as Cu surface are melt under such high temperature. The Cu clusters in Cu vapor may play important role for the decomposition of CH4. The formed CuCOH clusters may trigger the growth of graphene. After growth, the residual CuCOH clusters will be deposited on the graphene surface, and influence the properties. Similarly, MoSO clusters can be formed by S vapor through the MoO3 surface under high temperature. The structure, energy and evolution of MoSO clusters are also very important to understand the growth of MoS2. However, the study on CuCOH and MoSO clusters are quite difficult because the multi-element and complex growth environment，so very rare related studies can be found. As the big advance of supercomputing and computational methods, now we can do it by combing the cluster science, the growth theory of crystal, the machine learning methods. This research project can insightfully understand the behaviors of CuCOH and MoSO under complex condition, connecting the clusters to growth mechanism of 2D materials. Beyond, it can also help to improve the growth controlling.