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NNaannoommaatetreiraialsls2200222, ,1122, ,1x02F8OR PEER REVIEW 9 of 1166 Figure 4. Charge density difference maps of the relaxed structures of the vertical and parallel con- Figure 4. Charge density difference maps of the relaxed structures of the vertical and parallel figurations of the π-system∙∙∙2D sheet complexes where π-system = BNZ/HFB and the 2D sheet = configurations of the π-system···2D sheet complexes where π-system = BNZ/HFB and the 2D sB/β12/GN at the most energetically favorable adsorption sites. Cyan and yellow colors represent the sheet = sB/β12/GN at the most energetically favorable adsorption sites. Cyan and yellow colors charge accumulation (negative) and depletion (positive), respectively. Green, pink, Gray, and represent the charge accumulation (negative) and depletion (positive), respectively. Green, pink, brown balls refer to boron, hydrogen, fluorine, and carbon atoms. Gray, and brown balls refer to boron, hydrogen, fluorine, and carbon atoms. 3.4. Band Structure Calculations In sum, the current Bader charge analysis generally demonstrated that the π-system···sB Electronic band structure analyses were performed to illuminate further the effects complexes had the largest charge transfer difference (Qt) values, followed by the π-system···β12 of the adsorbed π-systems (i.e., BNZ and HFB) on the electronic properties of the investi- and, finally, the π-system···GN complexes. gated 2D sheets. Using the PBE function, the band structure calculations of the pure 2D sheets were carried out along the high-symmetry points of the Brillouin zone and are de- picted in Figure 5. Moreover, the band structures were investigated for the π-system∙∙∙2DPDF Image | Borophene and Pristine Graphene 2D Sheets
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