First-principles study of edge chemical modifications in graphene nanodots
First-principles study of edge chemical modifications in graphene nanodots
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DOI：
10.1103/physrevb.78.045421
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发表时间：
2008-07
影响因子：
3.7
通讯作者：
Huaixiu Zheng;W. Duley
中科院分区：
文献类型：
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作者：
Huaixiu Zheng;W. Duley
长方形石墨烯纳米点既有扶手椅边，也有锯齿边，可以用各种原子或分子基团终止。我们的第一性原理研究表明，边缘化学修饰可以显著改变石墨烯纳米点的电子结构。我们发现，当饱和不同的原子或分子基团(如-H，-F，-OH等)时。在锯齿形边缘，石墨烯纳米点表现出自旋极化的基态，但随着磁矩的增加，自旋密度和能隙强烈依赖于饱和原子或分子基团的类型。我们的结果表明，石墨烯纳米点具有作为未来分子传感器和晶体管器件的巨大潜力。
Rectangular graphene nanodots have both armchair and zigzag edges, which can be terminated with a variety of atoms or molecular groups. Our first-principles study shows that edge chemical modification can alter the electronic structure of graphene nanodots significantly. We find that when saturated with different atoms or molecular groups (such as -H, -F, -OH, etc.) on the zigzag edges, the graphene nanodots show a spin-polarized ground state, but with magnetic moment, spin density and energy gap are strongly dependent on the type of saturating atom or molecular group. Our results indicate that graphene nanodots have great potential to serve as future molecular sensor and transistor devices.