碳纳米盘和碳纳米锥的电子和光学性质
Electronic and optical properties of carbon nanodisks and nanocones
摘要：
紧束缚方案的框架内的纳米盘和纳米锥的电子性质的理论研究。计算了不同尺寸和拓扑结构的电子态密度和吸收系数。一个离散的位置近似被用来描述的电子状态考虑到重叠积分的影响，以一阶。对于小的有限系统，总的和局部的状态密度敏感地依赖于原子的数量和结构的特征几何形状。局部电荷密度的结果表明，在锥结构的顶点和边界处，一些原子周围的电荷分布有限。对于具有超过5000个原子的结构，费米能级附近的总态密度的贡献基本上来自于位于边缘的态。对于其他能量，平均态密度表现出与石墨烯晶格的情况类似的特征。纳米锥的吸收光谱的结果显示出一个特殊的依赖于光子偏振在红外范围内的所有调查的结构。
英文摘要：
A theoretical study of the electronic properties of 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 5000 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.
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