Electronic and magnetic properties of transition-metal atoms absorbed on Stone–Wales defected graphene sheet: A theory study AITranslate

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DOI：https://doi.org/10.1016/j.commatsci.2013.08.032

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Highlights • The electronic and magnetic properties of TM atoms absorbed on SW-defect graphene are investigated. • The absence of SW defect induce an opening of band gap of graphene. • The C atoms around the SW defect are more active to absorb the TM atoms. The adsorption of transition metal (TM) atoms on graphene monolayer with Stone–Wales (SW) defects was investigated using the first-principles density functional theory (DFT). The binding energy, geometry, charge transfer, band structure, density of states, and magnetic properties were calculated and analyzed. It was found that the presence of SW defect enhanced the interaction between TM adatoms and graphene and had a strong impact on the corresponding band structure. The partial density of states (PDOS) analysis suggested a strong hybridization of TM-3d orbital and C-2p orbital. These results indicated that the properties of graphene could be strongly modified by introducing Stone–Wales defect and adsorbed 3d transition-metal adatoms.