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Nanomaterials 2022, 12, 1028 4 of 16 where Eπ−system···2D sheet, Eπ−system, and E2D sheet were the energies of complex, adsorbed π-system, and anchoring 2D sheet, respectively. Using Bader charge analysis [65,66], the charge transfer (Qt) to or from the 2D sheets was assessed as follows: Qt = Qcombined 2D sheet − Qisolated 2D sheet (2) where the Qcombined 2D sheet and Qisolated 2D sheet were the charges of the 2D sheet after and before the adsorption process, respectively. Based on Bader charge analysis, the charge density difference (∆ρ) was evaluated according to the following equation: ∆ρ = ρπ−system···2D sheet − ρπ−system + ρ2D sheet (3) where ρπ−system···2D sheet, ρπ−system, and ρ2D sheet were the charge of the complex, adsorbed π-system, and anchoring 2D sheet, respectively. The charge density difference maps were visualized using the VESTA [67] package. Furthermore, the electronic band structure, total density of states (TDOSs), and projected density-of-states (PDOSs) calculations were thoroughly studied to understand the electronic properties of the studied 2D sheets. 3. Results and Discussion 3.1. Geometric Structures Prior to the adsorption calculations of the aromatic π-systems on the 2D sheets, the structures of the striped sB, β12, and GN were constructed and geometrically minimized to obtain the equilibrium geometries. The optimized structures of the 2D sheets are illustrated in Figure 2. Figure 2. Side and top views of the sB-, β12-, and GN-optimized 2D sheets. Top (T), bottom (B), and two bridge (Br1 and Br2) sites are labeled on the surface of the sB sheet. On the β12 surface, three top (T1, T2, and T3), one hollow (H), and two bridge sites (Br1 and Br2) are depicted. Three adsorption sites, namely, top (T), hollow (H), and bridge (Br) sites are illustrated on the GN surface. According to the optimized structures demonstrated in Figure 2, the equilibrium lattice constants (a × b) of sB and β12 were 1.64 Å × 2.93 Å and 5.06 Å × 2.93 Å, respectively. For GN, the calculated lattice constant values of the unit cell were 2.47 Å × 2.47 Å. The above- mentioned values of the equilibrium lattice constants of sB/β12 and GN were consistent with the values reported by the literature, which were 1.61 Å × 2.86 Å/5.0 Å × 3.0 Å [27–29] and 2.46 Å × 2.46 Å [17,51], respectively.PDF Image | Borophene and Pristine Graphene 2D Sheets
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