石墨烯
悬空债券
密度泛函理论
材料科学
范德瓦尔斯力
石墨
纳米化学
基质(水族馆)
石墨烯纳米带
纳米技术
化学物理
Dirac(视频压缩格式)
兴奋剂
Atom(片上系统)
凝聚态物理
计算化学
光电子学
分子
硅
物理
量子力学
化学
复合材料
嵌入式系统
计算机科学
地质学
中微子
海洋学
作者
Zhimin Ao,Man Jiang,Zi Wen,Sean Li
标识
DOI:10.1186/1556-276x-7-158
摘要
In this work, the graphene/α-SiO2(0001) interface is calculated using density functional theory. On the oxygen-terminated SiO2 surface, atomic structure reconstruction occurs at the graphene/SiO2 interface to eliminate the dangling bonds. The interface interaction is 77 meV/C atom, which indicates that van der Waals force dominates the interaction, but it is stronger than the force between the graphene layers in graphite. The distance between graphene and the SiO2 surface is 2.805 Å, which is smaller than the 3.4 Å interlayer distance of graphite. In addition, the SiO2 substrate induces p-type doping in graphene and opens a small gap of 0.13 eV at the Dirac point of graphene, which is desirable for electronic device applications.
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