Energetics and electronic properties of twisted single-walled carbon nanotubes
Energetics and electronic properties of twisted single-walled carbon nanotubes
复制标题
DOI：
10.1103/physrevb.85.115448
复制
发表时间：
2012-03-29
影响因子：
3.7
通讯作者：
Saito, Susumu
中科院分区：
文献类型：
--
作者：
Kato, Koichiro;Koretsune, Takashi;Saito, Susumu
本文从密度泛函理论出发，对手性碳纳米管（CNTs）的能量学和电子性质进行了系统的第一性原理研究。发现手性碳纳米管具有轻微扭曲的基态几何形状。中等直径的碳纳米管表现出与扭转相关的电子性质，而小直径碳纳米管的电子结构具有相当大但各自不同的扭转依赖，导致一些碳纳米管发生金属-半导体转变。预计具有最宽基隙的碳纳米管是扭曲的（4,3）碳纳米管。
We perform a systematic first-principles study of energetics and electronic properties of chiral carbon nanotubes (CNTs) in the density-functional theory. It is found that chiral CNTs possess slightly twisted ground-state geometries. Moderate-diameter CNTs show twisting-dependent electronic properties well classified by their chiral indices, while the electronic structures of small-diameter CNTs possess sizable but individually different twisting dependences, leading to metal-semiconductor transitions in some CNTs. The CNT having the widest fundamental gap is predicted to be the twisted (4,3) CNT.