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Nanomaterials 2022, 12, 1028 13 of 16 Notably, the Hsin the BNZ exhibited a minor contribution in the adsorption process on the surface of the sB sheet, with energy values ranging from −6.0 to −2.5 eV in the vertical configuration and from −6.5 to −3.3 eV in the parallel one. Accordingly, the PDOS findings outlined that the adsorption of the BNZ on the sB surface in the vertical and parallel configurations was dominated by the contribution of the Cp in the BNZ. Turning to the HFB···sB complexes in both vertical and parallel configurations, the Fpshowed the most prevalent contribution to the occurrence of the adsorption process and was found with energy values ranging from −7.0 to −4.5 eV. Remarkably, for the HFB···Br1@sB in the parallel configuration, the adsorption process was dominated by the Fp and Bp hybridization, which was located at −5.4 eV. Obviously, the adsorption of HFB on the surface of the sB sheet in the parallel configuration showed higher PDOS peaks than in the vertical configuration, which was in agreement with the adsorption energy results (Table 1). Concerning the β12 results, the PDOS analyses of the BNZ···H@β12 and BNZ···T2@β12 complexes in the vertical and parallel configurations, respectively, showed that the Cp in BNZ had the main role in the adsorption process on the β12 surface. Besides, the Hs made a tiny contribution to the adsorption process, with the PDOS peaks appearing at the valence region below the energy value of −3.0 eV. In addition, the Cp of the HFB displayed considerable hybridization with the Bp in the β12 sheet, producing a peak in the conduction area at about 3.0 eV. The DOS analyses were compatible with the findings of the adsorption energy and charge transfer calculations (Table 1). For the GN surface, the adsorption of BNZ at the H@GN and T@GN sites in the vertical and parallel configurations, respectively, originated from the contribution of the Cpof the BNZ, which showed prominent peaks at energy values of −2.0 and 3.0 eV. Prominent Cpand Fp peaks were noted for the adsorption of HFB on the GN surface in both studied configurations, at energy values of −2.5 and 3.0 eV, in the valence and conduction regions, respectively. Conclusively, the DOS peaks of all the examined π-system···2D sheet complexes shifted towards the Fermi level compared to the pure surfaces, highlighting the enhance- ment of the electrical properties of the investigated 2D sheets after the adsorption process. 4. Conclusions In the current study, the adsorption of electron-rich and electron-deficient π-systems (BNZ and HFB) on borophene and graphene sheets was comparatively investigated using DFT calculations. Adsorption energies, charge transfer analyses, electronic band structures, and DOS calculations were performed for the π-system···2D sheet in the vertical and parallel configurations. The BNZ and HFB adsorption on the sB, β12, and GN surfaces in the parallel configuration demonstrated more favorable amplitude than that in the vertical configuration. The adsorption of BNZ and HFB over the sB and β12 sheets enhanced the electronic properties of their surfaces. On the other hand, the adsorption of BNZ and HFB on the GN sheet exhibited nominal change in the electronic properties of the GN surface. Based on Bader charge analysis, the charge was transferred from BNZ and HFB to the investigated 2D sheets, with the exception of the adsorption of BNZ in the parallel configuration, in which the charge was transferred from the 2D sheets to BNZ. Crucially, the band structure and the density-of-states (DOSs) results confirmed that the adsorption process of the π-system on the surface of the investigated 2D sheets bolstered their electrical properties. The results of this research could provide a base of information for fields relevant to the application of 2D nanomaterials. Supplementary Materials: The following supporting information can be downloaded at: https: //www.mdpi.com/article/10.3390/nano12061028/s1. Figure S1: Side and top views of the relaxed structures of the vertical and parallel configurations of the π-system···2D sheet complexes where π-system = benzene (BNZ)/hexafluorobenzene (HFB) and the 2D sheet = striped borophene (sB)/β12 borophene (β12)/pristine graphene (GN) at all possible adsorption sites.PDF Image | Borophene and Pristine Graphene 2D Sheets
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