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arXiv 1105.1830cond-mat.mes-hall
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自由基碳边纳米石墨烯的磁计数规律

Magnetic Counting Rule of Radical Carbon Edge Nano Graphene

Norio Ota, Narjes Gorjizadeh, Yoshiyuki Kawazoe

摘要:

为了解释类石墨材料的室温铁磁性,提出了一种新的自由基碳锯齿边纳米石墨烯的磁计数规则。基于密度泛函理论的多自旋态分析表明,最高自旋态是最稳定的。与下一自旋态的能量差超过kT= 2000 K,表明室温铁磁性。在自由基碳的局域自旋密度显示了两倍大的上自旋云,它来自于两个四面体构型的轨道被上下自旋占据。这导致了一个新的磁计数规则,给出一个自由基碳位置的定域自旋Sz=+2/2,而最近的碳位置的Sz= -1/2。应用于五个模型分子,我们可以证实这一磁计数规则。此外,我们还将这一概念推广到了氧取代的锯齿形边被四个电子占据的情况。

英文摘要:

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.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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