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Borophene and Pristine Graphene 2D Sheets

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Borophene and Pristine Graphene 2D Sheets ( borophene-and-pristine-graphene-2d-sheets )

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Br2 T GN H Br Nanomaterials 2022, 12, 1028 −10.77 3.30 0.0099 −9.97 3.28 0.0065 −8.78 3.40 0.0080 −9.89 3.28 0.0050 −15.66 3.27 −14.34 3.21 −12.51 3.33 −14.08 3.22 −0.0645 −0.0378 −0.0325 −0.0357 a All adsorption sites on the surface of the studied 2D sheets are illustrated in Figure 2. b 𝑄􏰱 was 7 of 16 estimated by Equation (2) (see Computational Methods section for details). c All the relaxed struc- tures of the π-system∙∙∙2D sheet complexes are displayed in Figure S1. Figure 3. Side and top views of the relaxed structures of the vertical and parallel configurations of the π-system···2D sheet complexes where π-system = BNZ/HFB and the 2D sheet = sB/β12/GN at the most energetically favorable adsorption sites. The π-system–2D sheet equilibrium distances (d) are given in Å. 3.3. Charge Transfer Calculations Bader charge analysis has been documented as a powerful tool to precisely obtain an in-depth theoretical insight into the charge transfer during the adsorption process [65,66]. Utilizing Bader charge analysis, the charge transfer differences (Qt) of the relaxed π- system···2D sheet complexes at all possible adsorption sites were calculated as illustrated in Equation (2) in the Computational Methods section, and they are compiled in Table 1. In

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