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Electronic Properties of Graphene Nanoribbons: A Density Functional Investigation

机译:石墨烯纳米的电子特性:密度函数调查

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Density functional theory calculations have been performed on graphene nano ribbons (GNRs) to investigate the electronic properties as a function of chirality, size and hydrogenation on the edges. The calculations were performed on GNRs with armchair and zigzag configurations with 28, 34, 36, 40, 50, 56, 62, 66 carbon atoms. The structural stability of AGNR and ZGNR increases with the size of nanoribbon where as hydrogenation of GNR tends to lowers their structural stability. All GNRs considered have shown semiconducting behavior with HOMO-LUMO gap decreasing with the increase in the GNR size. The hydrogenation of GNR decreases its HOMO-LUMO gap significantly. The results are in agreement with the available experimental and theoretical results.
机译:已经在石墨烯纳米带(GNRS)上进行了密度函数理论计算,以研究电子性质作为边缘上的手性,尺寸和氢化的函数。用扶手椅和锯齿形构造的GNR进行计算,具有28,34,36,40,50,56,62,66个碳原子。 AgNR和ZGNR的结构稳定性随着纳米孔的尺寸而增加,其中GNR的氢化趋于降低其结构稳定性。所考虑的所有GNRS都显示出具有HOMO-LUMO间隙的半导体行为,随着GNR尺寸的增加而降低。 GNR的氢化显着降低其同性恋差距。结果与可用的实验和理论结果一致。

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