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

Hui Pan1*, Yong-Wei Zhang1, Vivek B Shenoy2 and Huajian Gao2

Author Affiliations

1 Institute of High Performance Computing, 1 Fusionopolis Way, 138632, Singapore

2 Division of Engineering, Brown University, 610 Barus & Holley, 182 Hope Street, Providence, RI 02912, USA

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Nanoscale Research Letters 2011, 6:97  doi:10.1186/1556-276X-6-97

Published: 19 January 2011


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.