(Figure Presented) The structural, electronic, and magnetic properties of double metallocene nanowires PnM2 (Pn = C8H6, M = V, Cr, Mn, Co, and Ni) are investigated within the framework of gradient-corrected density functional theory. The PnMn2 nanowire is predicted to be ferromagnetic while other nanowires are either antiferromagnitic or nonmagnetic. In addition, the PnMn2 nanowire exhibits zigzag-like structural distortion that might result from the Peierls instability. The PnV2 nanowire has the largest cohesive energy and shortest metal-metal distance and is likely the most stable structure among the 1D double metallocene nanowires.
ASJC Scopus subject areas
- Colloid and Surface Chemistry