Departamento de Física, Universidad Técnica Federico Santa María, Casilla 110-V, Valparaíso, Chile.
Nanoscale Res Lett. 2013 Sep 12;8(1):384. doi: 10.1186/1556-276X-8-384.
: 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.
本文在紧束缚模型的框架内,对石墨烯纳米盘和纳米锥的电子和光学性质进行了理论研究。针对不同尺寸和拓扑结构的这类结构,计算了其态密度和吸收系数。采用离散位置近似来描述电子态,同时考虑了重叠积分的一阶效应。对于小的有限体系,总态密度和局域态密度都对原子数量和结构的特征几何形状非常敏感。电荷局域态密度的结果表明,在锥结构的顶点和边界处,某些原子周围存在有限的电荷分布。对于包含 5000 个以上原子的结构,费米能级附近的总态密度的贡献主要来自于局域在边缘的态。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。对所有研究结构,纳米锥的吸收光谱在红外范围内显示出一种特殊的光子极化依赖性。