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ABSTRACT
Based on the first-principles of density-functional theory (DFT), the effects of gas adsorption on the change in adsorptive configurations, electronic structures and magnetic properties of graphene with magnetic metal atoms (MMA = Fe, Co, Ni and Mo) systems were investigated. Four metal atoms are strongly trapped at single vacancy graphene (MMA/SV-graphene) and can effectively regulate the adsorption of CO and O2 molecules. It is found that the positive charged of MMA are more prone to adsorb the O2 than that of CO molecule, and these gas molecules on MMA/SV-graphene induce a different type of magnetic properties of systems. Hence, the differences in electronic and magnetic properties of MMA/SV-graphene with the gas molecules are expected to design graphene-based gas sensors and spintronic device.
Funding
This work was supported by the National Natural Science Foundation of China (Grant No. 11504334), and the Application Foundation and Advanced Technology Research Program of Henan Province (Grant No. 152300410167).