| Literature DB >> 16478186 |
Hongjun Xiang1, Jinlong Yang, J G Hou, Qingshi Zhu.
Abstract
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)](infinity) is found to be a quasi-half-metallic ferromagnet, and half-metallic ferromagnetism is predicted for [Mn(Bz)](infinity). Moreover, we show that stretching the [TM(Bz)](infinity) polymers could have dramatic effects on their electronic and magnetic properties. The elongated [V(Bz)](infinity) displays half-metallic behavior, and [Mn(Bz)](infinity) stretched to a certain degree becomes an antiferromagnetic insulator. The possibilities to stabilize the ferromagnetic order in [V(Bz)](infinity) and [Mn(Bz)](infinity) polymers at finite temperatures are discussed. We suggest that the hexagonal bundles composed by these polymers might display intrachain ferromagnetic order at finite temperatures by introducing interchain exchange coupling.Entities:
Year: 2006 PMID: 16478186 DOI: 10.1021/ja054751i
Source DB: PubMed Journal: J Am Chem Soc ISSN: 0002-7863 Impact factor: 15.419