Fine-tuning magnetic states by understanding topological frustration inducing magnetic mechanism should allow greater flexibility for the design of graphene-based spintronics. Based on first-principles calculations, it is predicted that bowtie-shaped graphene nanoflake (GNF) is of spin-polarized ground state exhibiting antiferromagnetic (AFM) ordering between two individual triangular GNFs. It is demonstrated that strength of antiferromagnetic coupling of both symmetric and asymmetric bowtie-shaped GNF displays strong zero-energy-state-orientated behavior due to non-trivial nature of topological frustration, with implications for designing graphene nanostructures with predefined magnetic states. It also proposes a specific example of structures that can serve as nanoscale molecular logic gates composed by asymmetric bowtie-shaped GNFs units, which augment the special antiferromagnetic function through structural configuration of multi-bowtie-shaped GNFs.

中文翻译：

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领结形石墨烯纳米薄片拓扑挫伤诱导磁性的第一性原理研究

通过理解拓扑挫折诱导磁机制来微调磁状态应该为基于石墨烯的自旋电子学的设计提供更大的灵活性。基于第一性原理计算，预测领结形石墨烯纳米薄片 (GNF) 具有自旋极化基态，在两个单独的三角形 GNF 之间表现出反铁磁 (AFM) 排序。结果表明，对称和非对称领结形 GNF 的反铁磁耦合强度由于拓扑挫折的非平凡性质而显示出强烈的零能态定向行为，这对设计具有预定义磁态的石墨烯纳米结构有影响。它还提出了一个具体的结构示例，该结构可以用作由不对称领结形 GNF 单元组成的纳米级分子逻辑门，