TY - JOUR
T1 - Structural, electronic and magnetic properties of vacancies in single-walled carbon nanotubes
AU - Orellana, W.
AU - Fuentealba, P.
N1 - Funding Information:
We thank Millennium Nucleus of Applied Quantum Mechanics and Computational Chemistry for financial support, under project P02-004-F. W.O. also thanks FONDECYT for partially support this work under grant No. 1050197.
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
UR - http://www.scopus.com/inward/record.url?scp=33748939574&partnerID=8YFLogxK
U2 - 10.1016/j.susc.2006.01.158
DO - 10.1016/j.susc.2006.01.158
M3 - Article
AN - SCOPUS:33748939574
SN - 0039-6028
VL - 600
SP - 4305
EP - 4309
JO - Surface Science
JF - Surface Science
IS - 18
ER -