氧化石墨烯磁学性质的理论研究和建立实验可测模型

项目名称： 氧化石墨烯磁学性质的理论研究和建立实验可测模型

项目编号： No.21203154

项目类型： 青年科学基金项目

立项/批准年度： 2013

项目学科： 物理化学

项目作者： 汪敏

作者单位： 西南大学

项目金额： 24万元

中文摘要： 新型电子自旋器件能更好传输信息，并且实验上已经报道了氧化石墨烯的磁性研究，而对于氧化石墨烯的理论研究却较少涉及其可能产生磁性的结构。设计和拓展氧化石墨烯可以将纳米材料和电子自旋器件结合起来具有实际应用的意义。申请人已研究发现由氢氧基连接在特定位置的氧化石墨烯可以具有铁磁性（Nanotechnology 2011,22, 105702），另外环氧基在氧化锯齿形石墨烯纳米带也具有磁性且其自旋电流有负微分电阻性质（PCCP 2010,13,1413）。本项目计划进一步通过对含氧基团种类、数量和位置等来研究它们对磁性的影响并提出合理的模型；通过分析含氧基团在具有一定边缘形状的氧化石墨烯纳米带的磁学性质来进一步引进参数到模型中；考虑有水或苯等小分子存在情况下氧化石墨烯的磁学性质及模型参数。通过本项目实施有望建立合理的模型并且在实验上验证这个模型的参数，为将来的器件生产使用提供理论依据和技术支持。

中文关键词： 石墨烯；第一性原理；磁性；荧光；

英文摘要： Spintronics could carry information better than traditional electronic devices, and experimental investigations about magnetism of graphene oxide have been reported, however the theoretical studies about how the structures of graphene oxide can generate magnetism are lacking. To design and expand graphene oxide can combine nanomaterials and spintronics together to approach future applications. Based on our previous studies, graphene oxide can possess ferromagnetism when hydroxyl groups connect with certain positions of surface (Nanotechnology 2011,22, 105702). Moreover, ferromagnetism can exist in epoxy groups on zigzag graphene ribbons, and this structure can obtain negative differential resistance as well (PCCP 2010,13,1413). This proposal is to investigate the effects of types, numbers and positions of oxygen groups in graphene oxide and set up a model; to study the effects of oxygen groups on zigzag graphene nanoribbons and introduce the parameters of edges to the model; to investigate the external effects including water and benzene. Finally the model for the effects of graphene oxide can be established through this project and can also be proved by the experiments. We wish the model can provide theoretical and technological support for future applications as well.

英文关键词： graphene；first principle；magnetism；luminescence；