The effects of electronic field on the atomic structure of the graphene/α-SiO2 interface

摘要：

The atomic structure of the graphene/α-SiO2(0001) interface under electric field F with different intensities is studied using the density functional theory method. Simulation results indicate that the atomic structure of the graphene/α-SiO2(0001) interface has only a slight change under the condition of F < 0.02 au. However, the distance between substrate and graphene d0 changes evidently. Moreover, as F reaches 0.03 au, the formation of a C-O covalent bond on the interface is present, which would destroy the excellent electronic properties of graphene. Thus, there exists a maximum for F in application of the graphene.

作者: Z M Ao W T Zheng Q Jiang

作者单位: Key Laboratory of Automobile Materials.Ministry of Education, Jilin University,Changchun 130025.Peoples Republic of China and Department of Materials Science and Engineering, Jilin University, Changchun 130025,Peoples Republic of China

会议类型: 国际会议

会议名称: 第四届国际分子模拟与信息技术应用学术会议(The 4th International Conference of Molecular Simulations and Applied Informatics Technologies)

会议地点: 广州

会议语种:英文

页码: 1200-1204

在线出版日期: 2008-11-01（万方平台首次上网日期，不代表论文的发表时间）