Ab initio calculation of half-metallic ferrocene-based nanowire

Half-metallic nanostructure is highly applicable in the field of Spintronics and electronic device technology. We examine the electronic properties of a ferrocene-based nanowire as a possible candidate for a half-metallic nanostructure using VASP and SIESTA. Ferrocene-based nanowire shows high stability in both binding energy simulation and molecular dynamics (MD) simulation. The density of states (DOS) and the projected DOS of the ferrocene-based nanowire indicate that one-dimensional clustering of ferrocene molecules can be explained because of p-d orbital hybridization between iron and carbon. Half-metallic property and energy dispersion at the Fermi level due to one-dimensional structure is also observed from the DOS results.