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本文利用分子动力学的方法和模拟退火技术从原子尺度分析研究了Si(100),Si(111)和Si(211)表面单原子层石墨烯的褶皱形貌及其演化特点.研究表明,分别置于Si晶体的三种不同原子表面的石墨烯都展现出原子尺度的褶皱形貌.石墨烯与Si晶体表面原子的晶格失配是引起石墨烯褶皱的主要原因.研究发现,Si晶体表面石墨烯的褶皱形貌强烈的依赖于退火温度.石墨烯的褶皱形貌还将直接影响其在Si晶体表面的吸附稳定性.这些研究结果有助于人们认识基于Si晶体衬底的石墨烯的结构形貌及其稳定性,为石墨烯的进一步应用提供理论参考.
In this paper, the molecular structure of Si (111) and Si (211) single-atomic layer graphene were investigated by atomic-scale analysis and molecular dynamics simulations. The results show that Graphene deposited on three different atomic surfaces of Si crystal exhibits atom-scale pleat morphology.The lattice mismatch between graphene and Si crystal surface atoms is the main cause of graphene wrinkle.It is found that the surface of Si crystal The wrinkle morphology of graphene strongly depends on the annealing temperature.The graphene morphology will also directly affect the adsorption stability of graphene on the surface of Si crystal.These results will help to understand the graphene based on Si crystal substrate Structure morphology and stability, provide theoretical reference for the further application of graphene.