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

Journal Article · Wed May 01 00:00:00 EDT 2013 · Journal of Solid State Chemistry

DOI:https://doi.org/10.1016/J.JSSC.2013.02.039· OSTI ID:22306286

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 4.35μ_B. 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 abstract: Spin density for a Mn nanowire encapsulated in a carbon nanotube. Highlights: • 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 4.35μ_B. • A polarized spin channel is identified for conduction electrons in the filled nanotube.

• OSTI ID: 22306286
• Journal Information: Journal of Solid State Chemistry, Journal Name: Journal of Solid State Chemistry Vol. 201; ISSN 0022-4596; ISSN JSSCBI
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
77 NANOSCIENCE AND NANOTECHNOLOGY
ATOMS
CARBON NANOTUBES
DENSITY
DENSITY FUNCTIONAL METHOD
ELECTRONIC STRUCTURE
ELECTRONS
FERROMAGNETISM
GROUND STATES
SPIN