环状碳纳米卷电子结构的紧束缚法研究

Tight binding studies on the electronic structure of toroidal carbon nanoscrolls

利用石墨平面碳原子轨道作sp^2杂化时π电子的紧束缚模型,考虑波矢珗k周期性边界条件,构造了环状碳纳米卷模型,研究了其电子结构性质.结果表明环状碳纳米卷的电子结构与其几何结构密切相关,通过控制手性、结构参数及卷环周长,可将其调制成金属或不同带隙的半导体.

Based on the tight-binding model of n electrons which are relevant to sp2 hybridization of carbon atomic orbitals, and restricting k by periodic boundary condition, the model and electronic structure of toroidal carbon nanoscrolls are constructed and analyze＆ The results show that the electronic struc- ture of toroidal carbon nanoscrolls is intimately related to its geometric structure, so carbon nanoscrolls can be modified as metallic or semi-conducting materials by controlling its chirality,structural parameters and toroid perimeter.