The structure and magnetism of a Mn trimer adsorbed on iridium-doped graphene are studied using density functional theory calculations. Our calculation results show that the Mn trimer prefers to locate on top of the Ir atom and forms a fully exposed high-symmetry configuration with large binding energy and hardness of rotation. The ferromagnetic ordering of the Mn trimer fully exposed the on iridium-doped graphene is enhanced five times compared to a free Mn trimer. Our study shows that the enhancement originates from the fixed long bond and the C _3v symmetry of the Mn trimer constrained by the iridium-doped graphene.

中文翻译：

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对称且完全暴露在铱掺杂石墨烯上的锰三聚体的增强铁磁排序

使用密度泛函理论计算研究了吸附在掺铱石墨烯上的锰三聚体的结构和磁性。我们的计算结果表明，Mn 三聚体更喜欢位于 Ir 原子的顶部，并形成一个完全暴露的高对称构​​型，具有大的结合能和旋转硬度。与游离锰三聚体相比，完全暴露在铱掺杂石墨烯上的锰三聚体的铁磁排序增强了五倍。我们的研究表明，增强源于固定的长期债券和C _3个v 受铱掺杂石墨烯约束的 Mn 三聚体的对称性。