Double metallocene nanowires

J Am Chem Soc. 2009 Oct 14;131(40):14246-8. doi: 10.1021/ja904912z.

Abstract

The structural, electronic, and magnetic properties of double metallocene nanowires PnM(2) (Pn = C(8)H(6), M = V, Cr, Mn, Co, and Ni) are investigated within the framework of gradient-corrected density functional theory. The PnMn(2) nanowire is predicted to be ferromagnetic while other nanowires are either antiferromagnitic or nonmagnetic. In addition, the PnMn(2) nanowire exhibits zigzag-like structural distortion that might result from the Peierls instability. The PnV(2) nanowire has the largest cohesive energy and shortest metal-metal distance and is likely the most stable structure among the 1D double metallocene nanowires.