Eur. Phys. J. B 69, 375-382 (2009)
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

Abstract

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.