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First-principles study of Mn3 adsorbed on Au(111) and Cu(111) surfaces
RSC Advances ( IF 3.9 ) Pub Date : 2021-09-20 , DOI: 10.1039/d1ra05714f E E Hernández-Vázquez 1 , S López-Moreno 1, 2 , F Munoz 3, 4 , J L Ricardo-Chavez 5 , J L Morán-López 1, 6
RSC Advances ( IF 3.9 ) Pub Date : 2021-09-20 , DOI: 10.1039/d1ra05714f E E Hernández-Vázquez 1 , S López-Moreno 1, 2 , F Munoz 3, 4 , J L Ricardo-Chavez 5 , J L Morán-López 1, 6
Affiliation
A theoretical study of the Mn trimer adsorbed on the noble metal surfaces Au(111) and Cu(111) is reported. The calculations were performed using first-principles methods within the density functional theory and the generalized gradient approximation in the collinear and non-collinear magnetic phases. The system was modeled by considering a surface unit cell of 25 atoms to improve the trimer's isolation on the surface. We evaluated the trimer as a linear chain and forming triangular structures. The triangular trimer can be adsorbed in two possible configurations, above an empty surface triangle site (Δ) or on a triangle with a surface atom at the center in a hexagonal structure (H). The difference is the coordination of the Mn with surface atoms. We studied the antiferromagnetic (AF), ferromagnetic (FM), and non-collinear (NC) magnetic cases. As a result, the lowest energy configuration on both metals is the AFΔ configuration, which has an isosceles triangle shape. In comparison, the NC and the FM configurations adopt an equilateral geometry. The same trend was observed for the H configurations, but they are less bonded. The results are supported by calculating the spin-polarized electronic structure and the electronic charge transfer. Finally, we computed the energy barriers that inhibit the transformation of the linear chain to a delta Mn trimer on both substrates.
中文翻译:
Au(111)和Cu(111)表面吸附Mn3的第一性原理研究
报道了吸附在贵金属表面Au(111)和Cu(111)上的Mn三聚体的理论研究。使用密度泛函理论中的第一性原理方法和共线和非共线磁相中的广义梯度近似进行计算。该系统通过考虑 25 个原子的表面晶胞进行建模,以改善三聚体在表面上的隔离。我们将三聚体评估为线性链并形成三角形结构。三角形三聚体可以以两种可能的配置吸附,在空的表面三角形位点 (Δ) 上方或在六边形结构中心具有表面原子的三角形上 (H)。不同之处在于 Mn 与表面原子的配位。我们研究了反铁磁 (AF)、铁磁 (FM) 和非共线 (NC) 磁性情况。Δ构型,具有等腰三角形形状。相比之下,NC 和 FM 配置采用等边几何结构。对于 H 配置观察到相同的趋势,但它们的结合较少。通过计算自旋极化电子结构和电子电荷转移来支持结果。最后,我们计算了在两种基材上抑制线性链转变为 delta Mn 三聚体的能垒。
更新日期:2021-09-20
中文翻译:
Au(111)和Cu(111)表面吸附Mn3的第一性原理研究
报道了吸附在贵金属表面Au(111)和Cu(111)上的Mn三聚体的理论研究。使用密度泛函理论中的第一性原理方法和共线和非共线磁相中的广义梯度近似进行计算。该系统通过考虑 25 个原子的表面晶胞进行建模,以改善三聚体在表面上的隔离。我们将三聚体评估为线性链并形成三角形结构。三角形三聚体可以以两种可能的配置吸附,在空的表面三角形位点 (Δ) 上方或在六边形结构中心具有表面原子的三角形上 (H)。不同之处在于 Mn 与表面原子的配位。我们研究了反铁磁 (AF)、铁磁 (FM) 和非共线 (NC) 磁性情况。Δ构型,具有等腰三角形形状。相比之下,NC 和 FM 配置采用等边几何结构。对于 H 配置观察到相同的趋势,但它们的结合较少。通过计算自旋极化电子结构和电子电荷转移来支持结果。最后,我们计算了在两种基材上抑制线性链转变为 delta Mn 三聚体的能垒。