1207.4380 (Junjie He et al.)

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

Junjie He, ShuangYing Ma, Pan Zhou, C. X. Zhang, Chaoyu He, L. Z. Sun

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.

View original: http://arxiv.org/abs/1207.4380