Stability and magnetism of tetracyanoethylene adsorbed on substitutionally doped graphene

Abstract

The stability and magnetism of tetracyanoethylene (TCNE) adsorbed on Si-, B-, and N-doped graphenes are investigated using the spin-polarized density functional theory. TCNE molecules energetically prefer chemisorption on Si-doped graphene, whereas they favor physisorption on B- and N-doped graphenes. The interaction between TCNE molecules and graphene can be improved by doping, which induces a remarkable change in the electronic properties of graphene. The magnetic moment due to the adsorption depends on the adsorption orientation of TCNE and the substitutionally doped atoms. Furthermore, spin density analysis shows that the magnetic moment is located mainly on the TCNE molecule.