title: Metal-functionalized single-walled graphitic carbon nitride nanotubes: a first-principles study on magnetic property.
abstract: 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.
authors.affiliation: Institute of High Performance Computing, 1 Fusionopolis Way, 138632, Singapore. panh@ihpc.a-star.edu.sg.
authors.forename: Hui
authors.initials: H
authors.lastname: Pan
authors.forename: Yong-Wei
authors.initials: YW
authors.lastname: Zhang
authors.forename: Vivek B
authors.initials: VB
authors.lastname: Shenoy
authors.forename: Huajian
authors.initials: H
authors.lastname: Gao