Magnetic properties of FePc sheet modified by the adsorption of gas molecules

Abstract

A first-principles study is performed to explore the magnetic properties of the H2, H2O, O2, CO and N2 gas molecules adsorbed on the FePc sheet. The pure FePc sheet has the magnetic moment of 2.00 μB per unit cell. The H2 and H2O molecules can keep the magnetic moment of 2.00 μB. For the O2, CO and N2 molecules, the magnetic moments become 0 μB. The O2 molecule and the Fe atom can form an antiferromagnetic coupling, leading to the zero pure magnetic moment. While for the CO and N2 molecules, the strong interaction can push the z2 orbital to higher level and the low spin configuration will cancel the spin magnetic moments. When the Ag (111) surface as the substrate is considered, the strong interaction can stable the magnetic moments. While for the NaCl/Ag(100) and NaCl substrates, due to the weak interaction, the magnetism can be controlled more easily.