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

摘要:

利用石墨平面碳原子轨道作sp2杂化时π电子的紧束缚模型，考虑波矢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.

Abstract:

Based on the tight-binding model of π 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 analyzed. The results show that the electronic structure 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.