Magnetic properties of the 2D Fen core Xm (X=C, N, O, Cl, S and F) shell clusters embedded in graphene

• Published in: Applied surface science 2017-01, Vol.392, p.277-285
• Main Authors: Zhao, Ming-Yu, Zhao, Ru-Meng, Li, Wei, Ma, Ya-Qiang, Wang, Tian-Xing, Dai, Xian-Qi
• Format: Article
• Language: English
• Subjects: Clusters; Core/shell; Electron spin; Electronics; Ferromagnetism; Graphene; Magnetic properties; Magnetic property; Mathematical analysis; Monolayers
• ISSN: 0169-4332; 1873-5584
• DOI: 10.1016/j.apsusc.2016.09.056

Schematic representations of the electronic structure of (a)Fe/C4, (b)Fe2/C4, (c)Fe3/C6, (d)Fe/F4, (e)Fe2/F4 and (f)Fe3/F6 core/shell clusters systems are shown. [Display omitted] •Fe atoms are successfully isolated at various C, N, O, Cl, S and F shells in graphene to preserve the high-spin state.•The graphene embedding with the Fe3/F6 core/shell cluster has a large magnetic moment for 7.24μB.•The Curie temperature of Fe2/Cl4 and Fe2/S4 core/shell systems are about TCMFA=475K and 479K, respectively. Utilizing first-principle calculations, the structural, electronic and magnetic properties of monolayer graphene embedded with Fen/Xm (X=C,N, O, Cl, S and F) core/shell clusters are investigated, where n=1, 2, 3 and m=4, 6, respectively. We find that the graphene embedding with the Fen/Xm core/shell clusters are magnetic except the Fe/S4, Fe2/C4 and Fe3/Cl6 core/shell clusters. The graphene embedding with the Fe3/F6 core/shell cluster has the largest magnetic moment in these systems. Magnetism for Fen/Xm core/shell clusters embedded in monolayer graphene can be ascribed to the ferromagnetic coupling between the Fe atoms. Our calculations demonstrate that Fe atoms are successfully isolated at various C, N, O, Cl, S and F shells in graphene to preserve the high-spin state. On the other hand, the high-spin state is also effectively controlled by the amount of Fe atoms. The electron spin can be stored in magnetic thin film, lithographically prepared quantum dots, and electromagnetic traps. The Fen/Xm core/shell clusters embedded in graphene can be considered to have potential applications in nanoelectronics, spintronics and magnetic storage devices.