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.
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|Publication status||Published - 2012 Mar 29|
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics