Spontaneous magnetization of aluminum nanowires deposited on the NaCl(100) surface

We investigate electronic structures of Al quantum wires, both unsupported and supported on the (100) NaCl surface, using the density-functional theory. We confirm that unsupported nanowires, constrained to be linear, show magnetization when elongated beyond the equilibrium length. Allowing ions to relax, the wires deform to zig-zag structures with lower magnetization but no dimerization occurs. When an Al wire is deposited on the NaCl surface, a zig-zag geometry emerges again. The magnetization changes moderately from that for the corresponding unsupported wire. We analyse the findings using electron band structures and simple model wires.Comment: submitted to PHys. Rev.