https://doi.org/10.1140/epjb/e2009-00179-2
First-principles study for transport properties of defective carbon nanotubes with oxygen adsorption
1
Department of Physics, Tsinghua
University, 100084, Beijing, P.R. China
2
The
International Centre for Materials Physics, Chinese Academy of
Sciences, 110016, Shenyang, P.R. China
3
Department of
Chemistry, Duke University, Durham, North Carolina, 27708-0305, USA
Corresponding author: a lizi@mails.tsinghua.edu.cn
Received:
20
December
2008
Revised:
6
March
2009
Published online:
21
May
2009
Oxygen gas usually presents in carbon nanotube (CNT) based devices and can affect their transport properties. Here, we perform simulations for O2 adsorption on a (5, 5) CNT with a double vacancy. We first use first-principles plane-wave calculation to optimize the structures and then use single-particle Green function method to study their transport properties. It is found that an O2 can be either physisorbed or chemisorbed on the defective CNT. The physisorption has only minor effects on the transport while the chemisorption can improve it and the resulting conductance is affected by the orientation of the O2 bonding.
PACS: 73.63.Fg – Nanotubes / 68.43.Fg – Adsorbate structure
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2009