Half-Metallic Properties of Single-Walled Polymeric Manganese Phthalocyanine Nanotubes.

Hongbin Jiang; Meilin Bai; Peng Wei; Lili Sun; Ziyong Shen; Shimin Hou

We present a theoretical study of the electronic and magnetic properties of single-walled manganese phthalocyanine (MnPc) nanotubes which can be thought of as rolled-up ribbons of the two-dimensional (2D) polymeric MnPc sheet. Our densityfunctional theory calculations show that all of the MnPc nanotubes investigated here are half-metals with 100% spin polarization around the Fermi level. Following the increase of the tube diameter, the number of spin-down energy bands of MnPc nanotubes is always increased while the spin-up band gap of MnPc nanotubes approaches that of the 2D McPc sheet in an oscillatory manner. Because the half-metallic character of MnPc nanotubes is deeply rooted in the distribution of electrons in the energy bands dominated by the Mn 3datomic orbitals, adsorption of CO molecules on the Mn ions leads to a redistribution of elections in the Mn 3d orbitals and thus can tune precisely the spin state and electronic transport properties of MnPc nanotubes, demonstrating promising applications of MnPc nanotubes in future molecular spintronics and single-molecule sensors.

SINGLE walled carbon nanotubes; PHTHALOCYANINES; MANGANESE; MAGNETIC properties of metals; DENSITY functionals; DETECTORS; SPINTRONICS; ELECTRON transport

Sensors (14248220), 2012, Vol 12, Issue 7, p8438

1424-8220

Academic Journal

10.3390/s120708438