Atomic chemisorption on graphene with Stone–Thrower–Wales defects |
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Authors: | L. Chen H. Hu Yu. Ouyang H.Z. Pan Y.Y. Sun F. Liu |
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Affiliation: | aDepartment of Physics, Linyi University, Linyi, Shandong 276005, People’s Republic of China;bDepartment of Materials Science and Engineering, University of Utah, Salt Lake City, UT 84112, USA |
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Abstract: | Using first-principles calculations, we investigate the chemisorption of H, N, and P atoms on a graphene substrate with or without Stone–Thrower–Wales (STW) defects. Energetically, all three atoms are preferred to adsorb onto the defect sites by an energy difference of ∼0.683–2.143 eV. In both the intrinsic and defected graphene, H atom adsorbs on top of a C atom, while N and P atoms adsorb at the bridge site between two C atoms with the N atom breaking the underneath C–C bond in the STW defect. Changes of atomic, electronic and magnetic structures associated with the atomic chemisorption on STW defects in graphene are discussed. |
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