Electronic structure, cohesive and magnetic properties of iridium oxide clusters adsorbed on graphene

Aysan, Isil Ilgaz; Görkan, Taylan; Ozdemir, Ilkay; Kadıoğlu, Yelda; Gökoğlu, Gökhan; Aktürk, Ethem

doi:10.1016/j.jmgm.2020.107726

Cited by 1 publication

(2 citation statements)

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“…Because of the strong spin-orbital coupling (SOC), it is expected that nanostructures containing TM atoms will possess possibly greater magnetic anisotropy energy (MAE), which is a key parameter in nano-information storage devices. Generally, with the increase in the atom number n, the geometric structure of clusters will undergo a transition from line models (n = 2-3) to planar models (n = 3-5) and then to three-dimensional configurations (such as a pyramid, octahedron, icosahedron, cube or core-shell model) [6][7][8][9][10][11][12][13]. For instance, owing to the s(p)-d hybrid, there is a predominantly icosahedral growth for Fe 13 and Pd 13 clusters [14,15].…”

Section: Introductionmentioning

confidence: 99%

“…Generally, with the increase in the atom number n, the geometric structure of clusters will undergo a transition from line models (n = 2-3) to planar models (n = 3-5) and then to three-dimensional configurations (such as a pyramid, octahedron, icosahedron, cube or core-shell model) [6][7][8][9][10][11][12][13]. For instance, owing to the s(p)-d hybrid, there is a predominantly icosahedral growth for Fe 13 and Pd 13 clusters [14,15]. The electronic and magnetic properties of magnetic clusters highly depend on the atomic size.…”

Section: Introductionmentioning

confidence: 99%

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First-Principles Study of Irn (n = 3–5) Clusters Adsorbed on Graphene and Hexagonal Boron Nitride: Structural and Magnetic Properties

Chu

Guo

et al. 2022

Nanomaterials

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Magnetic clusters have attracted great attention and interest due to their novel electronic properties, and they have potential applications in nanoscale information storage devices and spintronics. The interaction between magnetic clusters and substrates is still one of the challenging research focuses. Here, by using the density functional theory (DFT), we study the structural stability and magnetic properties of iridium clusters (Irn, n = 3–5) adsorbed on two-dimensional (2D) substrates, such as graphene and hexagonal boron nitride (hBN). We find that the most favorable configurations of free Irn clusters change when adsorbed on 2D substrates. In the meantime, the magnetic moments of the most stable Irn reduce to 53% (graphene) and 23.6% (hBN) compared with those of the free−standing ones. Interestingly, about 12-times enlargement on the magnetic anisotropy energy can be found on hBN substrates. These theoretical results indicate that the cluster–substrate interaction has vital effects on the properties of Irn clusters.

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