Stability and electronic properties of carbon nanotubes doped with transition metal impurities

作者：Azevedo S^*; Chesman C; Kaschny J R

来源：European Physical Journal B, 2010, 74(1): 123-128.

DOI：10.1140/epjb/e2010-00066-9

We apply first-principles method to investigate the effect of the diameter on the stability and electronic properties of zigzag carbon nanotubes doped with iron, nickel and manganese impurity atoms. In this contribution we follow the evolution of the electronic and structural properties as a function of the nanotube diameter. As a general result, we found that the binding energy decreases with the increasing nanotube radius. Additionally, depending on the interaction of transition metal impurity with the tubular carbon structure, it is observed that the total magnetization varies with the tube diameter due to hybridization and confinement effects. It is also shown that such magnetization varies with the curvature radius, increasing for manganese impurity atoms and decreasing for iron and nickel.

• 出版日期2010-3