表面吸附和金属插层的石墨烯超导电性的理论研究

项目名称： 表面吸附和金属插层的石墨烯超导电性的理论研究

项目编号： No.11304269

项目类型： 青年科学基金项目

立项/批准年度： 2014

项目学科： 数理科学和化学

项目作者： 张超

作者单位： 烟台大学

项目金额： 25万元

中文摘要： 由于石墨烯具有众多优异的性质，并且作为模型体系研究了凝聚态物理中许多基本概念和现象，从而引起了人们的广泛关注。然而，在石墨烯众多优异性质中，唯独缺少超导电性,如果能将超导电性引入到石墨烯体系中，这无疑将极大地拓展石墨烯的应用范围。 本项目拟通过基于密度泛函微扰理论的第一性原理计算，系统研究单层石墨烯吸附金属、多层石墨烯插层金属和石墨层间化合物的结构性质、电子结构性质和可能的超导电性。通过对这些石墨烯体系的研究，探讨石墨烯层与吸附金属原子的距离、石墨烯层间距离、声子振动模式和电声耦合的关系。此外，通过从二维的石墨烯体系扩展到三维的石墨层间化物，还将研究量子束缚效应和超导电性的关系。希望通过本项目的实施丰富人们对石墨烯类超导材料的认识，同时也能为碳基超导材料甚至整个超导领域做出一定的贡献.

中文关键词： 电子结构；石墨插层化合物；第一性原理计算；；

英文摘要： Graphene possesses various remarkable properties and provides a model system to demonstrate many fundamental concepts and phenomena in condensed-matter physics, and thus are being drawing the attention of the scientific community. However, in the list of graphene's many remarkable properties, superconductivity is notably absent. If it were possible to find a way to induce superconductivity, it could undoubtedly enrich the application of graphene. Using the first-principles calculations based on density functional perturbation theory, this project would systemically investigate the crystal structural, electronic properties and possible superconductivity of metal-absorbed one-layer graphene, metal-intercalated few-layer graphene, and graphite intercalation compounds. It will explore the relationship of the distance between metal and graphene layer, the distance between graphene layers, phonon vibrational modes and electron-phonon coupling. In addition, it will study the relationship between quantum confinement and superconductivity from two-dimensional graphene systems to three-dimensional bulk graphite intercalation compounds. This proposed project would improve the understanding the superconductivity of graphene systems, and provide great implications to carbon-based superconductivity and even the whole filed of

英文关键词： electronic structure；graphite intercalation compounds；first-principles calculations；；