Doping of graphene nanostructure with iron, nickel and zinc as selective detector for the toxic gas removal: a density functional theory study

HIGHLIGHTS

  • who: Fatemeh Mollaamin and Majid Monajjemi from the Department of Biomedical Engineering, Faculty of Engineering and Architecture, Kastamonu University, Kastamonu, Turkey have published the research work: Doping of Graphene Nanostructure with Iron, Nickel and Zinc as Selective Detector for the Toxic Gas Removal: A Density Functional Theory Study, in the Journal: C 2023, 20 of /2023/
  • what: This study has applied the influence of the hybrid functional of the three-parameter basis set of B3LYP (Becke, Lee, Yang, Parr), within the framework of DFT, upon theoretical calculations . This work has reported the trends for carbon . . .

     

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