Magnetism in zigzag and armchair CuO nanotubes: Ab-initio study

The structural stability, electronic band structure and magnetic properties of zigzag (4 <= n <= 12) and armchair (3 <= n <= 8) copper oxide nanotubes have been analyzed by employing a standard Density Functional Theory based ab-intio approach using spin polarized generalized gradient approximation with revised Perdew Burke Ernzerhoff type parameterization. The binding energy of both zigzag as well as armchair CuO nanotubes increases with increasing diameter. Whereas, calculated total magnetic moment decreases with increasing diameter. Among the considered chiralities, (5, 5) armchair (diameter 9.08 angstrom) and (9, 0) zigzag (diameter 9.47 angstrom) CuO nanotubes show highest degree of spin polarization, however total magnetic moment is found to be highest for (4, 0) zigzag and (3, 3) armchair CuO nanotubes. The computed electronic properties of considered CuO Nanotube, confirms the metallic nature of these nanotubes. (C) 2015 Elsevier B.V. All rights reserved.