标题： 自由基碳边缘纳米石墨的磁计数规则 显示英文标题

标题： Magnetic Counting Rule of Radical Carbon Edge Nano Graphene

摘要： 为了解释类石墨材料的室温铁磁性，本文提出了一个关于自由基碳锯齿边缘纳米石墨的新磁性计数规则。 基于密度函数理论的多自旋态分析表明，最高自旋态最稳定。 与下一个自旋态的能量差超过kT=2000K，表明存在室温铁磁性。 自由基碳处的局域自旋密度显示，向上自旋云是两倍大的，这是由于两个占据向上自旋的四面体构型轨道所致。 这导致了一个新的磁性计数规则，为一个自由基碳位点提供局域自旋Sz=+2/2，而为最近的碳位点提供Sz= -1/2。 应用于五个模型分子，我们可以确认这一磁性计数规则。 此外，我们将这一概念扩展到被四个电子占据的氧取代的锯齿边缘。 显示英文摘要

摘要： In order to explain room-temperature ferromagnetism of graphite-like materials, this paper offers a new magnetic counting rule of radical carbon zigzag edge nano graphene. Multiple spin state analysis based on a density function theory shows that the highest spin state is most stable. Energy difference with next spin state overcomes kT=2000K suggesting a room-temperature ferromagnetism. Local spin density at a radical carbon shows twice a large up-spin cloud which comes from two orbital with tetrahedral configuration occupied by up-up spins. This leads a new magnetic counting rule to give a localized spin Sz=+2/2 to one radical carbon site, whereas Sz= -1/2 to the nearest carbon site. Applied to five model molecules, we could confirm this magnetic counting rule. In addition, we enhanced such concept to oxygen substituted zigzag edge occupied by four electrons.