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    题名: Geometric and electronic properties of edge-decorated graphene nanoribbons
    作者: Chang, S.-L.;Lin, S.-Y.;Lin, S.-K.;Lee, Chi Hsuan;Lin, M.-F.
    贡献者: 應物所
    日期: 2014-08
    上传时间: 2015-06-16 17:35:04 (UTC+8)
    摘要: Edge-decorated graphene nanoribbons are investigated with the density functional theory; they reveal three stable geometric structures. The first type is a tubular structure formed by the covalent bonds of decorating boron or nitrogen atoms. The second one consists of curved nanoribbons created by the dipole-dipole interactions between two edges when decorated with Be, Mg, or Al atoms. The final structure is a flat nanoribbon produced due to the repulsive force between two edges; most decorated structures belong to this type. Various decorating atoms, different curvature angles, and the zigzag edge structure are reflected in the electronic properties, magnetic properties, and bonding configurations. Most of the resulting structures are conductors with relatively high free carrier densities, whereas a few are semiconductors due to the zigzag-edge-induced anti-ferromagnetism.
    關聯: Scientific Reports, 4, 論文編號 6038
    数据类型: article
    DOI 連結: http://dx.doi.org/10.1038/srep06038
    DOI: 10.1038/srep06038
    显示于类别:[應用物理研究所 ] 期刊論文

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