Theoretical exploration on the electronic and magnetic properties of (FeCp)n – (n = 1, 2) ligand-functionalized graphene. Issue 29 (24th March 2017) - Zhang, Xiuyun
Abstract : The spin density plots of (FeCp)2 @G i ( i = 1–5). Abstract : Using first principles calculations, we systematically studied the electronic and magnetic properties of half sandwich organometallic ligand-functionalized single layer graphene, (FeCp) n @SLGs ( n = 1, 2), with different adsorption sites and coverage concentrations. Our results show that all the (FeCp) n @SLGs are quite stable having high binding energies. Except the nonmagnetic FeCp@G44 -S1, all the complexes are found to be robust ferromagnets. In particular, the magnetic moments of (FeCp)2 @G33 -D1, (FeCp)2 @G33 -D2, (FeCp)2 @G33 -D3 and (FeCp)2 @G44 -D1 per unit cell are as large as 2.0 μ B, 1.64 μ B, 2.0 μ B and 1.30 μ B, respectively. Among the studied systems, spin polarized band gaps are opened in the Dirac points of FeCp@G33 -S, (FeCp)2 @G33 -D1, (FeCp)2 @G44 -S2, (FeCp)2 @G44 -S3, and (FeCp)2 @G44 -D5, in which (FeCp)2 @G33 -D1 is transformed into an intrinsic semiconductor. Moreover, displacing Fe by Co or Ni element is found to induce an increasement in magnetic moment or induce a transition from metal to half metal.