过渡金属和蒽构筑的有机纳米线的理论研究
Organometallic Wires Constructed from Transitional Metals and Anthracene: A Theoretical Study
摘要：
用第一性原理计算研究了过渡金属（TM = Sc，Ti，V，Cr，Mn和Fe）和蒽（Ant）构成的金属有机丝[TM 2（Ant）]的性质.由于Ant的HOMO（最高占据分子轨道）和LUMO（最低占据分子轨道）之间的间隙比苯（Bz）小得多，因此TM和Ant之间发生了更大的电荷转移（CT），这导致[TM 2（Ant）]比[TM 2（Ant）]具有更多样的磁性。特别地，发现[V2（Ant）]和[Cr2（Ant）]是半金属铁磁体。由于这一点以及更好的结构稳定性，与[TM（Bz）]相比，[TM 2（Ant）]（如[V2（Ant）]和[Cr 2（Ant）]）可能是自旋电子器件的更好候选者。此外，由于小块石墨烯（SPG）（如并五苯和晕苯）的HOMO-LUMO能隙随着多环数的增加而减小，CT效应也适用于TM-SPG三明治聚合物，其也可以用作良好的自旋电子材料。
英文摘要：
The properties of organometallic wires [TM2(Ant)] constructed with transitional metals (TM = Sc, Ti, V, Cr, Mn and Fe) and anthracene (Ant) are investigated by first-principles calculations. As the gap between HOMO (Highest Occupied Molecular Orbital) and LUMO (Lowest Unoccupied Molecular Orbital) of Ant is much smaller than that of benzene (Bz), much larger charge transfer (CT) occurs between TMs and Ant, which results in much more diverse magnetic properties in [TM2(Ant)] than in [TM2(Ant)]. Particularly, [V2(Ant)] and [Cr2(Ant)] are found to be half-metallic ferromagnets. As a result of this and the better structural stability, compared with [TM(Bz)], [TM2(Ant)] (like [V2(Ant)] and [Cr2(Ant)]) may be better candidates of spintronic devices. Furthermore, as the HOMO-LUMO gap of small pieces of graphene (SPG), such as pentacene and coronene, decreases with the increase of polycyclic number, the CT effects may also fit for the TM-SPG sandwich polymers which can also act as good spintronic materials.
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