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引用次数: 0
摘要
采用闭簇法求解石墨烯能带结构的各种计算问题。CC方法的实质在于在常规簇法的基础上增加了边缘原子间的闭合键,以消除簇边的悬空键。我们研究了无限层石墨烯以及纳米带、纳米管和双层石墨烯的情况。这些情况的结果与用其他方法(紧密结合近似等)得到的结果一致。利用CC方法研究了石墨烯的点缺陷问题,得到了其能谱的畸变。得到了C层$_{1-x}$ Si $_{x}$$(0\leq x \leq 1)$的能谱以及能隙与硅浓度的关系。我们发现C $_{1-x}$ Si $_{x}$的能带结构看起来像一个隧道跃迁。得到了石墨烯在布里渊区对称点上的波函数。
The Closed Cluster method (CC method) is applied to find solutions for various calculation problems of the energy band structure of graphene. The essence of the CC method consists in the addition of closing bonds between edge atoms to the usual cluster method in order to eliminate the dangling bonds on the edges of the cluster. We study the cases of an infinite layer of graphene as well as nanoribbons, nanotubes and bilayer graphene. Results for these cases are in agreement to that what was obtained by means of other methods (tight binding approximation and others). By means of the CC method we also study the problem of point defects in graphene and obtain the distortion of the energy spectrum. The energy spectrum of the layer C$_{1-x}$ Si$_{x}$ $(0\leq x \leq 1)$ is found as well as the dependence of the energy gap on the concentration of silicon. We show that the energy band structure of C$_{1-x}$ Si$_{x}$ looks like a tunnel transition. Wave functions of graphene in the symmetry points of Brillouin zone are also obtained.