Energetics and electronic properties of twisted single-walled carbon nanotubes

Koichiro Kato, Takashi Koretsune, Susumu Saito

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)

Abstract

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.

Original languageEnglish
Article number115448
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume85
Issue number11
DOIs
Publication statusPublished - 2012 Mar 29
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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