有限长碳纳米卷电子结构的紧束缚法研究

通过卷曲石墨烯,构造了有限长碳纳米卷模型.基于能带理论中紧束缚近似方法,推导并研究了与手性、结构参数及卷长相关的色散关系解析表达式.结果表明,随着几何结构的变化,碳纳米卷会呈现出金属-半导体转变,及与卷长有关的不同的渐近带隙行为:振荡型衰减、单调衰减和不变.

Tight binding studies on electronic structure of finite length carbon nanoscrolls

The model of finite length carbon nanoscrolls are constructed from rolling graphene sheets. Based on the tight-binding approach in the energy-band theory, an analytical relation between dispersion relation, chirality, structural parameters and length is derived and analyzed. The relation immediately suggests that with different geometric structures, there arise metal-semiconductor transition and distinct asymptotic band-gap behaviors as a function of length: damped oscillations decaying, monotonic decay, and constant.