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Nanomaterials 2022, 12, 1028 6 of 16 in the present study and the preceding study might be ascribed to the different chosen cutoff energies in the calculations. Notably, the adsorption process of the aromatic π-systems···sB/β12/GN complexes within the parallel configuration was observed to have greater favorability than those in the vertical configuration. For instance, the adsorption energies of the BNZ···B@sB complex were −5.66 and −11.46 kcal/mol in vertical and parallel configurations, respectively. Table 1. Adsorption energies (Ead, kcal/mol) and equilibrium distances (d, Å) of the relaxed structures of BNZ and HFB on the sB, β12, and GN sheets in the vertical and parallel configurations at all studied adsorption sites, as well as the charge transfer difference (Qt, e) for the 2D sheets before and after the adsorption process. π-System 2D Sheet sB β12 GN sB β12 Adsorption Site a Qt b (e) Vertical Configuration c Ead d (Å) (kcal/mol) −3.99 2.95 −4.83 3.52 −4.79 3.53 −4.00 2.93 −3.94 3.02 −4.39 2.94 −4.22 2.96 −4.54 2.72 −4.20 2.90 −4.50 2.91 −3.74 2.89 −3.97 2.79 −3.76 2.88 −14.66 3.23 −15.74 4.04 −15.76 4.06 −14.75 3.18 −16.18 3.27 −16.05 3.27 −15.80 3.27 −16.55 3.23 −16.19 3.22 −15.66 3.27 −14.34 3.21 −12.51 3.33 −14.08 3.22 Qt b (e) −0.0275 −0.0318 −0.0318 −0.0274 −0.0219 −0.0219 −0.0220 −0.0274 −0.0261 −0.0215 −0.0124 −0.0117 −0.0121 −0.0733 −0.0812 −0.0813 −0.0730 −0.0672 −0.0520 −0.0652 −0.0534 −0.0608 −0.0645 −0.0378 −0.0325 −0.0357 Benzene (BNZ) Ead d (Å) (kcal/mol) T −4.35 2.57 −0.0154 B −5.66 3.02 −0.0136 Br1 −5.64 3.02 −0.0132 Br2 −4.40 2.54 −0.0169 T1 −5.07 2.54 −0.0176 T2 −4.35 2.62 −0.0157 T3 −4.84 2.53 −0.0165 H −6.40 2.15 −0.0199 Br1 −5.65 2.38 −0.0177 Br2 −4.95 2.47 −0.0157 T −4.30 2.52 −0.0067 H −5.04 2.27 −0.0058 Br −4.47 2.45 −0.0074 Parallel Configuration c T −14.93 3.09 0.0735 B −11.46 4.00 0.0469 Br1 −11.43 4.03 0.0454 Br2 −14.50 3.01 0.0572 T1 −11.45 3.26 0.0184 T2 −12.16 3.24 0.0436 T3 −10.50 3.30 0.0066 H −11.73 3.23 0.0385 Br1 −11.55 3.25 0.0184 Br2 −10.77 3.30 0.0099 Hexafluorobenzene (HFB) T −9.97 3.28 0.0065 GN H −8.78 3.40 0.0080 Br −9.89 3.28 0.0050 a All adsorption sites on the surface of the studied 2D sheets are illustrated in Figure 2. b Qt was estimated by Equation (2) (see Computational Methods section for details). c All the relaxed structures of the π-system···2D sheet complexes are displayed in Figure S1.PDF Image | Borophene and Pristine Graphene 2D Sheets
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