Metal-functionalized single-walled graphitic carbon nitride nanotubes: a first-principles study on magnetic property

نویسندگان

  • Hui Pan
  • Yong-Wei Zhang
  • Vivek B Shenoy
  • Huajian Gao
چکیده

The magnetic properties of metal-functionalized graphitic carbon nitride nanotubes were investigated based on first-principles calculations. The graphitic carbon nitride nanotube can be either ferromagnetic or antiferromagnetic by functionalizing with different metal atoms. The W- and Ti-functionalized nanotubes are ferromagnetic, which are attributed to carrier-mediated interactions because of the coupling between the spin-polarized d and p electrons and the formation of the impurity bands close to the band edges. However, Cr-, Mn-, Co-, and Ni-functionalized nanotubes are antiferromagnetic because of the anti-alignment of the magnetic moments between neighboring metal atoms. The functionalized nanotubes may be used in spintronics and hydrogen storage.

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عنوان ژورنال:

دوره 6  شماره 

صفحات  -

تاریخ انتشار 2011