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论文摘要

碳纳米卷电子结构的紧束缚法研究

Tight Binding Studies on The Electronic Structure of Carbon Nanoscrolls

作者:王昭(德宏师范高等专科学校);侯汝艳(德宏师范高等专科学校)

Author:WANG Zhao(De Hong Normal College);HOU Ru-Yan(De Hong Normal College)

收稿日期:2015-05-16          年卷(期)页码:2016,53(4):847-852

期刊名称:四川大学学报: 自然科学版

Journal Name:Journal of Sichuan University (Natural Science Edition)

关键字:碳纳米卷;紧束缚模型;电子结构;能隙;态密度

Key words:Carbon nanoscrolls; Tight-binding model; Electronic structure; Band gap; Density of state

基金项目:

中文摘要

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,通过限定波矢k周期性边界条件,构造了碳纳米卷模型,研究了其电子结构性质。结果表明碳纳米卷的电子结构与其几何结构密切相关,通过控制手性和结构参数,可将其调制成不同带隙的半金属或半导体。

英文摘要

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 carbon nanoscrolls is constructed and analyzed. The results show that the electronic structure of carbon nanoscrolls is intimately related to its geometric structure, so carbon nanoscrolls can be modified as semimetallic or semi-conducting materials by controlling its chirality and Structural parameters.

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