Abstract
Structural stabilities, electronic structures, and magnetic properties of Cu atom adsorption on pure, B(N)-doped and single-vacancy graphene have been studied using the first-principle method. It was found that the electronic property of graphene can be tuned by B or N doping. B-doped and N-doped graphene turned into a p-type and n-type semiconductor with a band gap of 0.2 eV, respectively. Total energy calculation results demonstrated the most stable site for the Cu atom adsorption on pure, B-doped and N-doped graphene is the top, bridge, and hollow site, respectively. B doping and vacancy both enhance the adsorption capacity for the Cu atom, while N doping weakens the capacity. Furthermore, B and N atoms do not induce magnetism in graphene, while the magnetic moment is induced when Cu is adsorbed on the graphene sheet, which is mainly caused by the unsaturated s-electrons of the Cu atom.
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Acknowledgements
The authors would like to acknowledge the National Natural Science Foundation of China (Grant Nos. 51075335, 10902086, 50875217), the Natural Science Foundation of Shaanxi Province (Grant Nos. SJ08-ZT05, SJ08-B14), and the Basic Research Foundation of NWPU (Grant No. GC201109) for providing financial support for this research.
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Ning, Z., Chen, Z., Du, X. et al. Structural Stability, Electronic and Magnetic Properties of Cu Adsorption on Defected Graphene: A First Principles Study. J Supercond Nov Magn 27, 115–120 (2014). https://doi.org/10.1007/s10948-013-2275-4
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DOI: https://doi.org/10.1007/s10948-013-2275-4