一维有机骨架V-蒽丝及其B-N骨架：高效半金属自旋过滤器
One-Dimensional Organometallic V-Anthracene Wire and Its B-N Analogue: Efficient Half-Metallic Spin Filters
摘要：
利用密度泛函理论研究了无限周期有机金属钒蒽（$[V_2Ant]_\infinity)$和$[V_4(BNAnt)_2]_\infinity$，其中BNAnt是蒽的B-N类似物）的结构、电子和磁性，探讨了它们在自旋电子学中的可能应用.从我们的计算，我们发现，一维$[V_2Ant]_\infinity$和$[V_4(BNAnt)_2]_\infinity$线表现出强大的铁磁半金属和金属的行为，分别。还发现有限尺寸的$V_6Ant_2$和$V_6(BNAnt)_2$团簇在耦合到任一侧上的石墨烯电极时表现出有效的自旋过滤器性质。
英文摘要：
Using density functional theory, we have investigated the structural, electronic and magnetic properties of infinitely periodic organometallic vanadium-anthracene ($[V_2Ant]_\infinity)$ and $[V_4(BNAnt)_2]_\infinity$(where BNAnt is B-N analogue of anthracene) for their possible application in spintronics. From our calculations, we find that one-dimensional $[V_2Ant]_\infinity$ and $[V_4(BNAnt)_2]_\infinity$ wires exhibit robust ferromagnetic half-metallic and metallic behavior, respectively. The finite sized $V_6Ant_2$ and $V_6(BNAnt)_2$ clusters are also found to exhibit efficient spin filter properties when coupled to graphene electrodes on either side.
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