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First-principles density functional theory (DFT) study of embedding V and Nbatom in monovacant and divacant graphene is reported. Complete/almost completespin polarization is verified for V/Nb embedding in MV/DV graphene. The originof magnetism has been identified via interaction of 3d-states of embeddedtrnasition metal atom with p-states of inequivalent C atoms present in thevicinity of embedding site. Band structure analysis has been performed toaddress the semiconducting behavior of graphene in minority spin channel onembedding V/Nb atom. The isosurface plots also confirm the magnetic nature ofpresent nanosystems. Our results reveal that these nanosystems have potentialfor futuristic applications such as spintronics, energy resources and highfrequency transistors.

Structure stability and magnetism in graphene impurity complexes with embedded V and Nb atoms