ABSTRACT
The geometric, electronic and magnetic properties of a nitric oxide (NO) adsorbed Fe3O4(100) surface have been investigated using density functional theory (DFT) calculations. NO molecules preferentially bond with surface Fe(B) atoms via their N atoms. The generalized gradient approximation (GGA) is not recommended to be used in such a strongly correlated system since it provides not only an overestimation of the adsorption energy and an underestimation of the Fe(B)-N bond length, but also magnetic quenching of the adsorbate and the bonded Fe(B) atoms. In contrast, a tilted geometry and magnetization of the adsorbate and the bonded Fe(B) atom are obtained after including the strong on-site Coulomb interactions through a Hubbard term (GGA+U). The spin-down 2π* states of the NO molecule are filled and broadened due to the adsorbate-substrate interaction and the molecule-molecule interaction. The surface spin polarization close to the Fermi level is expected to be greatly enhanced by the NO adsorption which has significance for interface design in spintronic devices.
ABSTRACT
Reversible control of the spin state of an organic molecule is significant for the development of molecular spintronic devices. Here, density functional theory calculations have been performed to study the adsorption of atomic nitrogen on a single manganese phthalocyanine (MnPc) molecule, three-layered MnPc, and MnPc on an Fe(100) surface. For all three cases, the N atom strongly adsorbs on top of the Mn atom and induces a significant variation of the geometric, electronic and magnetic properties. After N adsorption, an energy gap appears and the electronic states become unpolarized. Different functionals including three hybrid functionals are used in these calculations, and all yield a switchable spin state.
