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arXiv 1101.4080cond-mat.mes-hall
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磁性纳米石墨烯的多自旋态分析

Multiple spin state analysis of magnetic nano graphene

Norio Ota, Narjes Gorjizadeh, Yoshiyuki Kawazoe

摘要:

最近的实验表明类石墨材料具有室温铁磁性。本文将多自旋态分析应用于非对称石墨烯分子,以探讨其铁磁性的形成机理。应用第一性原理密度泛函理论计算了每个自旋态的自旋密度、能量和原子位置。具有二氢化锯齿形边缘的分子如C64 H27、C56 H24、C64 H25、C56 H22和C64 H23表明,在每个分子中,最高自旋态是最稳定的自旋态,与下一自旋态的能量差超过3000 K。这一结果表明,在这些分子的室温铁磁性的稳定性。相反,氮取代的分子如C59 N5 H22、C52 N4 H20、C61 N3 H22、C54 N2 H20和C63 N1 H22显示相反的结果,即最低自旋状态是最稳定的。石墨烯分子的磁性稳定性可以通过三个关键问题来解释,即边缘特定的局域自旋密度、分子内部的平行自旋交换相互作用和依赖于自旋状态的原子位置优化。这些结果将被应用于设计碳基铁磁体,超高密度100太比特/英寸2级信息存储和自旋电子器件。

英文摘要:

Recent experiments indicate room-temperature ferromagnetism in graphite-like materials. This paper offers multiple spin state analysis applied to asymmetric graphene molecule to find out mechanism of ferromagnetic nature. First principle density functional theory is applied to calculate spin density, energy and atom position depending on each spin state. Molecules with dihydrogenated zigzag edges like C64H27, C56H24, C64H25, C56H22 and C64H23 show that in every molecule the highest spin state is the most stable one with over 3000 K energy difference with next spin state. This result suggests a stability of room temperature ferromagnetism in these molecules. In contrast, nitrogen substituted molecules like C59N5H22, C52N4H20, C61N3H22, C54N2H20 and C63N1H22 show opposite result that the lowest spin state is the most stable. Magnetic stability of graphene molecule can be explained by three key issues, that is, edge specified localized spin density, parallel spins exchange interaction inside of a molecule and atom position optimization depending on spin state. Those results will be applied to design a carbon-base ferro-magnet, an ultra high density 100 tera bit /inch2 class information storage and spintronic devices.

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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