National Laboratory of Superhard Materials, Department of Physics, Jilin University, Changchun 130012, People's Republic of China.
J Phys Condens Matter. 2013 Jul 17;25(28):285502. doi: 10.1088/0953-8984/25/28/285502. Epub 2013 Jun 21.
The subband structures and edge magnetism of α-, β-, γ- and (6, 6, 12)-graphyne nanoribbons with zigzag edges are studied by means of ab initio calculations. Dispersionless subbands and antiparallel edge magnetic ordering occur in these nanostructures, just like in zigzag-edged graphene nanoribbons. More importantly, a very simple tight-binding model is established which can accurately describe the subband structures of these ribbons. From such a model we find that β-graphyne nanoribbon has many more transport modes than other graphyne and graphene nanoribbons, hence it can carry a much larger current. Such a tight-binding model provides a simple but effective way to study further the transport and optical properties of these graphyne nanoribbons.
通过第一性原理计算研究了具有锯齿边缘的α-、β-、γ-和（6,6,12）-石墨炔纳米带的子带结构和边缘磁有序。这些纳米结构中存在无弥散子带和反平行边缘磁有序，就像锯齿边缘的石墨烯纳米带一样。更重要的是，建立了一个非常简单的紧束缚模型，可以准确描述这些纳米带的子带结构。从这个模型中我们发现，β-石墨炔纳米带比其他石墨炔和石墨烯纳米带具有更多的输运模式，因此它可以承载更大的电流。这样的紧束缚模型为进一步研究这些石墨炔纳米带的输运和光学性质提供了一种简单而有效的方法。
