Spin Channels in Functionalized Graphene Nanoribbons
Spin Channels in Functionalized Graphene Nanoribbons
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DOI：
10.1021/nl901557x
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发表时间：
2009-10-01
期刊：
影响因子：
10.8
通讯作者：
Marzari, Nicola
中科院分区：
文献类型：
--
作者：
Cantele, Giovanni;Lee, Young-Su;Marzari, Nicola
我们使用基于密度泛函理论（DFT）的广泛第一性原理计算来表征功能化石墨烯纳米带的传输，包括单价和二价配体、氢化缺陷和空位。我们发现在各种化学环境下边缘金属态被保留，而体导电通道很容易被氢化或离子束或电子束破坏，从而导致In器件可以表现出接近统一的自旋电导极化。
We characterize the transport of functionalized graphene nanoribbons using extensive first-principles calculations based on density functional theory (DFT) that encompass both monovalent and divalent ligands, hydrogenated defects, and vacancies. We find that the edge metallic states are preserved under a variety of chemical environments, while bulk conducting channels can be easily destroyed by either hydrogenation or Ion or electron beams, resulting In devices that can exhibit spin conductance polarization close to unity.