Structure and electronic properties of a Mn nanowire encapsulated in carbon nanotubes

First-principles calculations using density functional theory are performed studying the stability and the electronic structure of an one-dimensional chain of Mn atoms as a nanowire encapsulated in a single-walled (5,5) armchair carbon nanotube. The results show a ferromagnetic ground state for a dimerized nanowire where the interatomic Mn–Mn distance is 2.65 Å and the interdimer separation is 3.40 Å. The average Mn moment is 4.35μB. A charge transfer from the nanotube to the nanowire is observed. A polarized spin channel is identified for conduction electrons in the filled nanotube.

Graphical abstractSpin density for a Mn nanowire encapsulated in a carbon nanotube.Figure optionsDownload full-size imageDownload as PowerPoint slideHighlights► A Mn nanowire can be stabilized in a single-walled armchair carbon nanotube. ► The ground state is ferromagnetic. ► The average moment on the Mn atoms is 4.35μB. ► A polarized spin channel is identified for conduction electrons in the filled nanotube.