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

Orellana, W.; Fuentealba P.

Abstract

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. © 2006 Elsevier B.V. All rights reserved.

Más información

Título según WOS: Structural, electronic and magnetic properties of vacancies in single-walled carbon nanotubes
Título según SCOPUS: Structural, electronic and magnetic properties of vacancies in single-walled carbon nanotubes
Título de la Revista: SURFACE SCIENCE
Volumen: 600
Número: 18
Editorial: ELSEVIER SCIENCE BV
Fecha de publicación: 2006
Página de inicio: 4305
Página final: 4309
Idioma: English
URL: http://linkinghub.elsevier.com/retrieve/pii/S0039602806005681
DOI:

10.1016/j.susc.2006.01.158

Notas: ISI, SCOPUS