Cargando…

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

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-functionali...

Descripción completa

Detalles Bibliográficos
Autores principales: Pan, Hui, Zhang, Yong-Wei, Shenoy, Vivek B, Gao, Huajian
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer 2011
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3212247/
https://www.ncbi.nlm.nih.gov/pubmed/21711614
http://dx.doi.org/10.1186/1556-276X-6-97
Descripción
Sumario: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.