Bhowmick Somnath, Shenoy Vijay B
Materials Research Center, Indian Institute of Science, Bangalore 560 012, India.
J Chem Phys. 2008 Jun 28;128(24):244717. doi: 10.1063/1.2943678.
We study edge state magnetism in graphene nanostructures using a mean field theory of the Hubbard model. We investigate how the magnetism of the zigzag edges of graphene is affected by the presence of other types of terminating edges and defects. By a detailed study of both regular shapes, such as polygonal nanodots and nanoribbons, and irregular shapes, we conclude that the magnetism in zigzag edges is very robust. Our calculations show that the zigzag edges that are longer than three to four repeat units are always magnetic, irrespective of other edges, regular or irregular. We, therefore, clearly demonstrate that the edge irregularities and defects of the bounding edges of graphene nanostructures do not destroy the edge state magnetism.
我们使用哈伯德模型的平均场理论研究石墨烯纳米结构中的边缘态磁性。我们研究了石墨烯锯齿形边缘的磁性如何受到其他类型终止边缘和缺陷的存在的影响。通过对多边形纳米点和纳米带等规则形状以及不规则形状的详细研究，我们得出结论，锯齿形边缘的磁性非常稳健。我们的计算表明，长度超过三到四个重复单元的锯齿形边缘总是具有磁性，与其他边缘（规则或不规则）无关。因此，我们清楚地证明了石墨烯纳米结构边界边缘的不规则性和缺陷不会破坏边缘态磁性。
