中文摘要：

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。

英文摘要：

By using the classical molecular dynamics and the simulated annealing techniques, the evolutions of the rippled morphology in single atomic graphenes placed on the Si （100）, Si （111） and Si （211） surfaces respectively are performed at an atomic level. Our results show that the monolayer graphene sheets on the different Si surfaces form atomic scale rippled structures. A graphene monolayer prepared on Si surface forms rippled structure due to the relative lattice mismatch between graphene and Si substrate. The rippled morphology of graphene sheet on Si surface is strongly dependent on the annealing temperature. Such ripples will directly affect the adhesion strength between graphene and Si substrate. These findings are useful for understanding the structural morphology and stability of graphene on the semiconductor Si substrate, which will provide an analysis reference for further applications of graphene.