Robust correlated magnetic moments in end-modified graphene nanoribbons

IF 3.1 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Carbon Trends Pub Date : 2024-07-10 DOI:10.1016/j.cartre.2024.100377
Antoine Honet , Luc Henrard , Vincent Meunier
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Abstract

We conduct a theoretical examination of the electronic and magnetic characteristics of end-modified 7-atom wide armchair graphene nanoribbons (AGNRs). Our investigation is performed within the framework of a single-band Hubbard model, beyond a mean-field approximation. First, we carry out a comprehensive comparison of various approaches for accommodating di-hydrogenation configurations at the AGNR ends. We demonstrate that the application of an on-site potential to the modified carbon atom, coupled with the addition of an electron, replicates phenomena such as the experimentally observed reduction of the bulk-states (BS) gap. These results for the density of states (DOS) and electronic densities align closely with those obtained through a method explicitly designed to account for the orbital properties of hydrogen atoms. Furthermore, our study enables a clear differentiation between magnetic moments already described in a mean-field (MF) approach, which are spatially confined to the same sites as the topological end-states (ES), and correlation-induced magnetic moments, which exhibit localization along all edges of the AGNRs. Notably, we show the robustness of these correlation-induced magnetic moments relative to end modifications, within the scope of the method we employ.

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端部改性石墨烯纳米带中的稳健相关磁矩
我们对端部修饰的 7 原子宽扶手石墨烯纳米带(AGNR)的电子和磁特性进行了理论研究。我们的研究是在平均场近似之外的单带哈伯德模型框架内进行的。首先,我们全面比较了在 AGNR 两端容纳二氢化构型的各种方法。我们证明,对修饰碳原子施加现场电势,再加上一个电子,可以复制实验观察到的体态(BS)间隙减小等现象。这些关于状态密度(DOS)和电子密度的结果与通过一种明确用于解释氢原子轨道特性的方法所获得的结果非常一致。此外,我们的研究还明确区分了平均场(MF)方法中已描述的磁矩(空间上局限于拓扑末态(ES)的相同位点)和相关诱导磁矩(沿着 AGNR 的所有边缘表现出定位)。值得注意的是,在我们采用的方法范围内,我们展示了这些相关诱导磁矩相对于末端修正的稳健性。
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来源期刊
Carbon Trends
Carbon Trends Materials Science-Materials Science (miscellaneous)
CiteScore
4.60
自引率
0.00%
发文量
88
审稿时长
77 days
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