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Cone-like graphene nanostructures: electronic and optical properties

机译:锥状石墨烯纳米结构:电子和光学性质

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摘要

A theoretical study of electronic and optical properties of graphene nanodisks and nanocones is presented within the framework of a tight-binding scheme. The electronic densities of states and absorption coefficients are calculated for such structures with different sizes and topologies. A discrete position approximation is used to describe the electronic states taking into account the effect of the overlap integral to first order. For small finite systems, both total and local densities of states depend sensitively on the number of atoms and characteristic geometry of the structures. Results for the local densities of charge reveal a finite charge distribution around some atoms at the apices and borders of the cone structures. For structures with more than 5,000 atoms, the contribution to the total density of states near the Fermi level essentially comes from states localized at the edges. For other energies, the average density of states exhibits similar features to the case of a graphene lattice. Results for the absorption spectra of nanocones show a peculiar dependence on the photon polarization in the infrared range for all investigated structures.
机译:在紧密结合方案的框架内提出了石墨烯纳米盘和纳米锥的电子和光学性质的理论研究。对于具有不同尺寸和拓扑的这种结构,计算状态的电子密度和吸收系数。考虑到一阶重叠积分的影响,使用离散位置近似来描述电子状态。对于小型有限系统,状态的总密度和局部密度都敏感地取决于原子数和结构的特征几何形状。局部电荷密度的结果表明,在锥体结构的顶点和边界处,一些原子周围存在有限的电荷分布。对于具有5,000多个原子的结构,费米能级附近的状态总密度的贡献基本上来自于边缘处的状态。对于其他能量,平均态密度表现出与石墨烯晶格相似的特征。纳米锥吸收光谱的结果表明,对于所有研究的结构,其红外范围内的光子偏振都具有特殊的依赖性。

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