Modulating magnetic characteristics of Pt embedded graphene by gas adsorption (N2, O2, NO2, SO2)

Abstract The effect of gas adsorption on the change in magnetic properties of platinum doped graphene (Pt-graphene) system was investigated using first-principles density-functional theory (DFT). Four chemisorbed gas molecules (N 2 , O 2 , NO 2 , SO 2 ) on Pt-graphene each induced a different type of magnetic properties. For N 2 adsorption, there was no spin polarization. However, for the other cases, magnetic properties were altered by occurring spin polarization. O 2 adsorption led to local polarization on the gas molecule, and two types of complete polarization were introduced on Pt-graphene by NO 2 and SO 2 adsorption. Also, in the latter two cases, an interesting difference was found in the spin direction of gas and Pt-graphene. NO 2 adsorption induced the same spin direction on the adsorbate and substrate, while SO 2 adsorption introduced the opposite spin directions. Thus, these differences in magnetic properties of the Pt-graphene according to the type of adsorbed gas molecules are expected to play a vital role in application as gas sensor or spintronic devices.