2005/11/17 by H. J. Xiang, Jinlong Yang, J. G. Hou +1 · 1 citation
Physics and Astronomy · #cond-mat.mtrl-sci
paper · pdf · doi:10.1021/ja054751i
published as J. Am. Chem. Soc. 128, 2310 (2006)
arxiv created 2005/11/17 · arxiv updated 2009/12/01
We investigate the electronic and magnetic properties of the proposed one-dimensional transition metal (TM=Sc, Ti, V, Cr, and Mn)-benzene (Bz) sandwich polymers by means of density functional calculations. [V(Bz)]∞ is found to be a quasi-half-metallic ferromagnet and half-metallic ferromagnetism is predicted for [Mn(Bz)]∞. Moreover, we show that stretching the [TM(Bz)]∞ polymers could have dramatic effects on their electronic and magnetic properties. The elongated [V(Bz)]∞ displays half-metallic behavior, and [Mn(Bz)]∞ stretched to a certain degree becomes an antiferromagnetic insulator. The possibilities to stabilize the ferromagnetic order in [V(Bz)]∞ and [Mn(Bz)]∞ polymers at finite temperature are discussed. We suggest that the hexagonal bundles composed by these polymers might display intrachain ferromagnetic order at finite temperature by introducing interchain exchange coupling.