  First-principles density functional theory (DFT) study of embedding V and Nb
atom in monovacant and divacant graphene is reported. Complete/almost complete
spin polarization is verified for V/Nb embedding in MV/DV graphene. The origin
of magnetism has been identified via interaction of 3d-states of embedded
trnasition metal atom with p-states of inequivalent C atoms present in the
vicinity of embedding site. Band structure analysis has been performed to
address the semiconducting behavior of graphene in minority spin channel on
embedding V/Nb atom. The isosurface plots also confirm the magnetic nature of
present nanosystems. Our results reveal that these nanosystems have potential
for futuristic applications such as spintronics, energy resources and high
frequency transistors.
