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Exploration of magnetism in armchair graphene nanoribbons with radical groups

机译:具有自由基基团的扶手椅石墨烯纳米带的磁性探索

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摘要

Magnetism of armchair graphene nanoribbons attached with O, CH_2, or NH radical groups are investigated within the framework of density functional theory. A variety of interesting band structures of semimetals, spin gapless semiconductors, and semiconductors are obtained. Among the three radical groups considered, CH_2 can induce the strongest magnetism with 2~(μB) magnetic moment per group. The magnetism is found to come from the unsaturated states on the C atoms at the edges and in the radical groups. No spin polarization is triggered in the ribbons with NH radicals. Our study provides a possible way to carry out ~(d0) magnetism in armchair graphene nanoribbons.
机译:在密度泛函理论的框架内研究了与O,CH_2或NH自由基连接的扶手椅石墨烯纳米带的磁性。获得了各种有趣的半金属,自旋无间隙半导体和半导体的能带结构。在所考虑的三个自由基基团中,CH_2可以以每组2〜(μB)的磁矩感应最强的磁性。发现磁性来自边缘和原子团中C原子上的不饱和态。在带有NH自由基的碳带中不会触发自旋极化。我们的研究提供了一种在扶手椅石墨烯纳米带中进行〜(d0)磁性的可能方法。

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