Edge states in horseshoe-shape carbon nanotubes transformed by hydrogen adsorption

Kyu Won Lee, Cheol Eui Lee

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

We have investigated hydrogenated single-wall armchair (n,n) carbon nanotubes (CNTs) with 4≤n≤12 by using density functional theory calculations. Hydrogen adsorption may transform the CNTs into a horseshoe shape. Nonmagnetic edge-localized electron states have been identified in CNTs of horseshoe shape in this work. The σ-bond-like orbital overlaps across the edge-localized electrons, which sustain the horseshoe shape of the CNTs and hinder spontaneous unravelling into a graphene nanoribbon, cause the horseshoe-shape CNTs to become nonmagnetic metal. The bonding energy between the hydrogenated edges increases with the CNT diameter, approaching a limit of ∼1 eV.

Original languageEnglish
Article number235119
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume87
Issue number23
DOIs
Publication statusPublished - 2013 Jun 14

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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