Role of edge geometry and chemistry in the electronic properties of graphene nanostructures
Role of edge geometry and chemistry in the electronic properties of graphene nanostructures
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DOI：
10.1039/c4fd00073k
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发表时间：
2014-01-01
影响因子：
3.4
通讯作者：
Enoki, Toshiaki
中科院分区：
文献类型：
--
作者：
Fujii, Shintaro;Ziatdinov, Maxim;Enoki, Toshiaki
石墨烯纳米结构的几何形状和化学性质显著影响其电子性质。尽管有大量的实验和理论研究处理的几何形状依赖的电子性质的石墨烯纳米结构，其化学实验表征显然是缺乏的。这主要是由于以受控方式制备化学改性的石墨烯纳米结构和在原子尺度上鉴定石墨烯纳米结构的确切化学性质的困难。在这里，我们提出了扫描探针显微镜和第一原理表征的石墨烯纳米结构与不同的边缘几何形状和化学。使用原子尺度的电子特性和理论模拟的结果，我们讨论了石墨烯纳米结构的电子性质的边缘几何形状和化学的作用与氢化和氧化的线性边缘在石墨烯边界和石墨烯空位缺陷的内部边缘。化学组成的原子尺度细节对石墨烯纳米结构的电子性质具有强烈影响，即，非键π态的存在或不存在以及共振稳定性的程度。
The geometry and chemistry of graphene nanostructures significantly affects their electronic properties. Despite a large number of experimental and theoretical studies dealing with the geometrical shape-dependent electronic properties of graphene nanostructures, experimental characterisation of their chemistry is clearly lacking. This is mostly due to the difficulties in preparing chemically-modified graphene nanostructures in a controlled manner and in identifying the exact chemistry of the graphene nanostructure on the atomic scale. Herein, we present scanning probe microscopic and first-principles characterisation of graphene nanostructures with different edge geometries and chemistry. Using the results of atomic scale electronic characterisation and theoretical simulation, we discuss the role of the edge geometry and chemistry on the electronic properties of graphene nanostructures with hydrogenated and oxidised linear edges at graphene boundaries and the internal edges of graphene vacancy defects. Atomic-scale details of the chemical composition have a strong impact on the electronic properties of graphene nanostructures, i.e., the presence or absence of non-bonding pi states and the degree of resonance stability.