Structural, electronic and magnetic properties of vacancies in single-walled carbon nanotubes

W. Orellana, P. Fuentealba

Resultado de la investigación: Article

46 Citas (Scopus)

Resumen

The monovacancy and the divacancy in single-walled carbon nanotubes (CNTs) are addressed by spin-density functional calculations. We study these defects in four nanotubes, the armchair (6, 6) and (8, 8) and the zigzag (10, 0) and (14, 0), which have diameters of about 8 and 11 Å, respectively. We also consider different defect concentrations along the tube axis. Our results show that CNTs with a monovacancy exhibit ferromagnetism with magnetic moments ranging from 0.3 to 0.8 μB. Whereas, CNTs with a divacancy do not exhibit magnetism due to the full reconstruction around the defect where all C atoms are three fold coordinated. We observe that the monovacancy does not change drastically the CNT electronic properties, preserving their corresponding metallic or semiconducting character. However, both armchair and zigzag CNTs with a divacancy become small-gap semiconductors with an energy gap of about 0.15 eV.

Idioma originalEnglish
Páginas (desde-hasta)4305-4309
Número de páginas5
PublicaciónSurface Science
Volumen600
N.º18
DOI
EstadoPublished - 15 sep 2006

Huella dactilar

Carbon Nanotubes
Single-walled carbon nanotubes (SWCN)
Electronic properties
Vacancies
Structural properties
Carbon nanotubes
Magnetic properties
carbon nanotubes
magnetic properties
electronics
Defects
defects
Ferromagnetism
Magnetism
Magnetic moments
Nanotubes
Density functional theory
Energy gap
preserving
ferromagnetism

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films
  • Materials Chemistry

Citar esto

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Structural, electronic and magnetic properties of vacancies in single-walled carbon nanotubes. / Orellana, W.; Fuentealba, P.

En: Surface Science, Vol. 600, N.º 18, 15.09.2006, p. 4305-4309.

Resultado de la investigación: Article

TY - JOUR

T1 - Structural, electronic and magnetic properties of vacancies in single-walled carbon nanotubes

AU - Orellana, W.

AU - Fuentealba, P.

PY - 2006/9/15

Y1 - 2006/9/15

N2 - The monovacancy and the divacancy in single-walled carbon nanotubes (CNTs) are addressed by spin-density functional calculations. We study these defects in four nanotubes, the armchair (6, 6) and (8, 8) and the zigzag (10, 0) and (14, 0), which have diameters of about 8 and 11 Å, respectively. We also consider different defect concentrations along the tube axis. Our results show that CNTs with a monovacancy exhibit ferromagnetism with magnetic moments ranging from 0.3 to 0.8 μB. Whereas, CNTs with a divacancy do not exhibit magnetism due to the full reconstruction around the defect where all C atoms are three fold coordinated. We observe that the monovacancy does not change drastically the CNT electronic properties, preserving their corresponding metallic or semiconducting character. However, both armchair and zigzag CNTs with a divacancy become small-gap semiconductors with an energy gap of about 0.15 eV.

AB - The monovacancy and the divacancy in single-walled carbon nanotubes (CNTs) are addressed by spin-density functional calculations. We study these defects in four nanotubes, the armchair (6, 6) and (8, 8) and the zigzag (10, 0) and (14, 0), which have diameters of about 8 and 11 Å, respectively. We also consider different defect concentrations along the tube axis. Our results show that CNTs with a monovacancy exhibit ferromagnetism with magnetic moments ranging from 0.3 to 0.8 μB. Whereas, CNTs with a divacancy do not exhibit magnetism due to the full reconstruction around the defect where all C atoms are three fold coordinated. We observe that the monovacancy does not change drastically the CNT electronic properties, preserving their corresponding metallic or semiconducting character. However, both armchair and zigzag CNTs with a divacancy become small-gap semiconductors with an energy gap of about 0.15 eV.

KW - Carbon nanotubes

KW - Density functional calculations

KW - Magnetic surfaces

KW - Vacancies

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