Boron and Nitrogen Doped Single walled Carbon Nanotubes as Possible Dilute Magnetic Semiconductors
Armament Research, Development and Engineering Ctr., Picatinny, NJ, 07806, USA
Department of Physics, Hunter College, CUNY, 959 Park Ave, New York, NY, 10021, USA
Nanoscale Research Letters 2007, 2:447-449 doi:10.1007/s11671-007-9082-4Published: 10 August 2007
The structure of single walled armchair and zig-zag carbon nanotubes having 70 atoms and two carbons replaced by boron or nitrogen is obtained at minium energy using HF/6-31G* molecular orbital theory. The calculations show that the ground state of the zig-zag tubes is a triplet state while for the armchair tubes it is a singlet. In the zig-zag tubes the density of states at the Fermi level is greater for the spin down states compared to the spin up state indicating that the doped tubes could be ferromagnetic.