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

Fingerprint

Carbon Nanotubes
Hydrogen
Carbon nanotubes
carbon nanotubes
Adsorption
adsorption
hydrogen
Nanoribbons
electron states
Graphite
Graphene
Electron energy levels
Density functional theory
graphene
density functional theory
Metals
orbitals
Electrons
causes
metals

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Cite this

Edge states in horseshoe-shape carbon nanotubes transformed by hydrogen adsorption. / Lee, Kyu Won; Lee, Cheol Eui.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 87, No. 23, 235119, 14.06.2013.

Research output: Contribution to journalArticle

@article{fbc1d3d4832546088a15a2c7de4a6250,
title = "Edge states in horseshoe-shape carbon nanotubes transformed by hydrogen adsorption",
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.",
author = "Lee, {Kyu Won} and Lee, {Cheol Eui}",
year = "2013",
month = "6",
day = "14",
doi = "10.1103/PhysRevB.87.235119",
language = "English",
volume = "87",
journal = "Physical Review B-Condensed Matter",
issn = "1098-0121",
publisher = "American Institute of Physics Publising LLC",
number = "23",

}

TY - JOUR

T1 - Edge states in horseshoe-shape carbon nanotubes transformed by hydrogen adsorption

AU - Lee, Kyu Won

AU - Lee, Cheol Eui

PY - 2013/6/14

Y1 - 2013/6/14

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=84879736759&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84879736759&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.87.235119

DO - 10.1103/PhysRevB.87.235119

M3 - Article

VL - 87

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 1098-0121

IS - 23

M1 - 235119

ER -