Magnetic Properties of Single Transition-Metal Atom Absorbed Graphdiyne and Graphyne Sheet

The electronic and magnetic properties of single 3d transition-metal(TM) atom (V, Cr, Mn, Fe, Co, and Ni) adsorbed graphdiyne (GDY) and graphyne (GY) are systematically studied using first-principles calculations within the density functional framework. We find that the adsorption of TM atom not only efficiently modulates the electronic structures of GDY/GY system, but also introduces excellent magnetic properties, such as half-metal and spin-select half-semiconductor. Such modulation originates from the charge transfer between TM adatom and the GDY/GY sheet as well as the electron redistribution of the TM intra-atomic s, p, and d orbitals. Our results indicate that the TM adsorbed GDY/GY are excellent candidates for spintronics.Comment: 8 pages, 7 figure

Density functional theory study of Fe, Co, and Ni adatoms and dimers adsorbed on graphene

10.1103/PhysRevB.79.245416Physical Review B - Condensed Matter and Materials Physics7924-PRBM

Structure and properties of pure and mixed transition metal dimers on graphene

10.1504/IJNT.2011.044428International Journal of Nanotechnology810-12825-84

Self-assembly, dynamics, and structure of Si magic clusters

10.1103/PhysRevB.79.235439Physical Review B - Condensed Matter and Materials Physics7923-PRBM

Graphene-adsorbed Fe, Co, and Ni trimers and tetramers: Structure, stability, and magnetic moment

10.1103/PhysRevB.83.205408Physical Review B - Condensed Matter and Materials Physics8320-PRBM

Influence of hydrogen surface passivation on Sn segregation, aggregation, and distribution in GeSn/Ge(001) materials

10.1063/1.4921594Journal of Applied Physics1172