  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.
