Abstract
A first-principles study is performed to explore the magnetic properties of the 3d transition metal (TM) atoms embedded in a new two-dimensional(2D) nonmagnetic carbon sheet. By the adsorption of 3d metal atoms (M = Sc-Ni) on the single vacancy (SV) site of 2D carbon material, the M@SV complexes are nonmagnetic for M = Ti, Co and Ni. Other metal atoms doping can induce different magnetism. The magnetic moment of Sc@SV system mainly comes from the π electrons of carbon atoms, and these electrons virtual hopping leads to the ferromagnetic coupling interaction with Sc atom. For M = V, Cr, Mn and Fe systems, the more net spin electrons go the separate nonbonding d orbitals, giving the different magnetic moments. Meanwhile, due to the Hund’s rule, the metal atoms and the surrounding carbon atoms have the anti-ferromagnetic coupling interaction. By the simple spd hybridization model, we explore the origin of the various magnetism, and provide some new magnetic single-atom materials for the future spintronics devices and spin-dependent catalysts.
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