Abstract. First principles calculations were performed to investigate the robustness of oxygen adsorbed structures that show ferromagnetic properties. These ferromagnetic properties are induced by ferromagnetic superexchange interactions and Ruderman-Kittel-Kasuya-Yosida (RKKY) interactions. Such ferromagnetic oxygen adsorbed structures appear only in the case of coverages higher than 0.5 ML, because the ferromagnetic superexchange interactions and RKKY interactions are appreciable between O-O only for short distances. In this work, we focused on single oxygen atom diffusion parallel and perpendicular to Ag(111) surfaces. The in-plane diffusion could induce associative desorption, which reduces the oxygen coverage. On the other hand, diffusion to the subsurface could quench the magnetic moment. These diffusion paths have effective diffusion barriers of 0.78 eV. Thus, such diffusion rarely occurs in low temperature regions.
IntroductionSurface magnetism has attracted a great deal of interest in basic science and application fields. From the viewpoint of basic science, singular behaviours of magnetic impurities [1][2][3][4][5][6][7][8] (and references therein) on surfaces have been investigated, and are caused by the two-dimensionality of the surface. In addition, understanding and controlling these singular behaviours are also very important for realizing high capacitance and robustness of magnetic devices. Moreover, studies suggested that surface magnetic states can be useful for controlling catalytic reactivity [9-13] in fuel cell electrodes. These studies show that the efficacy of surface magnetism extends from spintronics devices to energyrelated technologies. Design and control of magnetic surfaces are promising ways for developing new effective devices and catalysts.Recently, we reported metastable ferromagnetic states of the O/Ag(111) system [14,15] by potential energy surface (PES) studies on O 2 dissociative adsorption on Ag(111) surfaces, and suggested possibilities for controlling the surface magnetic properties in this system. The ferromagnetic oxygen adsorbed structures on Ag(111) surfaces are induced by the ferromagnetic superexchange interactions and Ruderman-Kittel-Kasuya-Yosida (RKKY) interactions. Such ferromagnetic oxygen adsorbed structures appear only in the case of coverages higher than 0.5 ML, because the ferromagnetic superexchange interactions and RKKY interactions are appreciable between O-O only for short distances. In this work, we investigated the robustness of ferromagnetic oxygen adsorbed structures on Ag(111) surfaces. Especially, we focused on oxygen atom diffusion parallel and perpendicular to Ag(111) surfaces in the case of 0.5 ML coverage. In-plane oxygen atom diffusion, which corresponds to oxygen atom motion parallel to Ag(111) surfaces, makes the distance between oxygen atoms shorter, which changes the stable oxygen adsorbed structures to unstable ones. Oxygen atom diffusion into the subsurface, which correspond to oxygen atom motion perpendicular to Ag(111) surfaces,