Electronic and magnetic properties of nitrogen-doped finite-size and open-ended zigzag carbon nanotubes
Density functional calculations have been used to investigate the effect of the N doping on the electronic and magnetic properties of finite-size and open-ended zigzag carbon nanotubes (CNT).The carbon atoms at the edge site are more easily replaced by N atoms energetically,compared to other sites.The single N atom substitution can reduce the magnetic moment of edge carbon atoms near the doping site and result in the suppression of spin polarization.Such spin suppression is independent of tube diameter and it can be ascribed into perturbation of the π/π* state localized at the doped edge.At low N-doping concentrations,the finite-length zigzag CNTs can maintain an antiferromagnetic (AFM) ground state,but the conversion from AFM to a nonmagnetic state can occur at high impurity concentrations.More interestingly,the tunable electronic properties from the half-semiconducting to semiconducting state can be realized in these N-doped finite-size and open-ended CNTs if subjected to a variably external electric field along the tube axis.
Zigzag carbon nanotubes Nitrogen doping Density functional calculations Spin suppression Magnetic properties
Shaobin Tang Zexing Cao
Department of Chemistry, State Key laboratory of Physical Chemistry of Solid Surfaces, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China
国际会议
南京
英文
191-198
2012-05-13（万方平台首次上网日期，不代表论文的发表时间）