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Nanomaterials 2022, 12, 1028 5 of 16 Because of the buckled structure of the sB with corrugations along the b direction, two types of boron atoms, namely, T and B atoms, were observed, as depicted in Figure 2. The calculated T–T and B–B distances were 1.61 Å. The T–B distance was 1.88 Å, and the buckling height was 0.92 Å. All the measured distances were consistent with the literature [28,32,43]. Accordingly, the sB sheet was found to have four different adsorption sites, termed the top site (T@sB), bottom site (B@sB), and bridge sites (Br1@sB and Br2@sB) (Figure 2). Based on the geometrical position of the boron atoms, three different boron atoms –namely, T1, T2, and T3—were observed in the β12 sheet (Figure 2). The T1–T1, T1–T2, and T1–T3 bond lengths were 1.65, 1.71, and 1.68 Å, respectively. These different bonds led in turn to the existence of six possible adsorption sites on the β12 sheet; three top (T1@β12, T2@β12, and T3@β12), one hollow (H@β12), and two bridge sites (Br1@β12 and Br2@β12). When observing the GN sheet, a symmetric carbon–carbon bond was detected with a distance of 1.42 Å, resulting in three adsorption sites—namely, top (T@GN), hollow (H@GN), and bridge (Br@GN). 3.2. Adsorption Energy Calculations To obtain a better understanding of the adsorption process within the π-system···2D sheet complexes, BNZ and HFB were placed at versatile sites on the surfaces of sB, β12, and GN in both vertical and parallel configurations (Figure 1). Upon the relaxed structures, the adsorption energies were computed according to Equation (1) (see Computational Methods section), and the equilibrium distances were assessed (Table 1). The obtained relaxed structures for all the studied π-system···2D sheet complexes are depicted in Figure S1. Figure 3 illustrates the relaxed π-systems at the most favorable energetic sites on the studied 2D sheets. At first glance, the considered aromatic electron-rich and electron-deficient π-systems demonstrated an obvious tendency to be adsorbed on the relaxed 2D sheets (Figure S1), producing considerable negative adsorption energies (Table 1). The π-system···sB, ···β12, and ···GN intermolecular distances were found to have values in the range of 2.54–4.06 Å, 2.15–3.30 Å, and 2.27–3.40 Å, respectively. With regard to the adsorption process of the π-system on the surface of the sB sheet in a vertical configuration, the most prominent adsorption energy was detected in the case of the π-system···B@sB complexes, followed by the π-system···Br1@sB, π-system···Br2@sB, and, finally, π-system···T@sB complexes. For instance, the adsorption energies of the BNZ on the surface of the sB sheet at the B@sB, Br1@sB, Br2@sB, and T@sB sites were −5.66, −5.64, −4.40, and −4.35 kcal/mol, respectively. For parallel configuration, the T@sB and Br1@sB sites were found to be the most preferential adsorption sites for the BNZ and HFB, with adsorption energies of −14.93 and −15.76 kcal/mol, respectively. According to the data registered in Table 1, the adsorption of the BNZ and HFB on the β12 surface was occurred significantly at the H@β12 site in the vertical configuration with adsorption energy values of −6.40 and −4.54 kcal/mol, respectively. Turning to the parallel configuration of the π-system···β12 complexes, the T2@β12 and H@β12 sites were found to have significantly negative adsorption energy values in the interactions with BNZ and HFB, respectively. Similar to the π-system···β12 interactions, the H@GN site was documented as the most promising site for the adsorption of both BNZ and HFB on the GN surface in the vertical configuration. In comparison, the T@GN site was found to have the largest negative adsorption energies of the π-system···GN complexes in the parallel configuration, followed by the Br@GN and, finally, H@GN sites. For example, the adsorption energies of the BNZ– GN complexes in the parallel configuration were −9.97, −9.89, and −8.78 kcal/mol for the BNZ–T@GN, BNZ···Br@GN, and BNZ···H@GN complexes, respectively. The obtained results were found to be compatible with those of an earlier study, demonstrating that the T@GN site was the most favorable site for the adsorption process of BNZ with an adsorption energy of −5.53 kcal/mol [50]. The slight difference between the adsorption energy valuesPDF Image | Borophene and Pristine Graphene 2D Sheets
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