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nanomaterials Article Borophene and Pristine Graphene 2D Sheets as Potential Surfaces for the Adsorption of Electron-Rich and Electron-Deficient π-Systems: A Comparative DFT Study Mahmoud A. A. Ibrahim 1,* , Amna H. M. Mahmoud 1 , Kamal A. Soliman 2, Gamal A. H. Mekhemer 1 Muhammad Naeem Ahmed 3, Ahmed M. Shawky 4 , Mohammed A. S. Abourehab 5 , Eslam B. Elkaeed 6 Mahmoud E. S. Soliman 7,* and Nayra A. M. Moussa 1 , , Citation: Ibrahim, M.A.A.; Mahmoud, A.H.M.; Soliman, K.A.; Mekhemer, G.A.H.; Ahmed, M.N.; Shawky, A.M.; Abourehab, M.A.S.; Elkaeed, E.B.; Soliman, M.E.S.; Moussa, N.A.M. Borophene and Pristine Graphene 2D Sheets as Potential Surfaces for the Adsorption of Electron-Rich and Electron-Deficient π-Systems: A Comparative DFT Study. Nanomaterials2022,12,1028. https:// doi.org/10.3390/nano12061028 Academic Editor: Gwan-Hyoung Lee Received: 26 February 2022 Accepted: 17 March 2022 Published: 21 March 2022 Publisher’s Note: MDPI stays neutral with regard to jurisdictional claims in published maps and institutional affil- iations. Copyright: © 2022 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https:// creativecommons.org/licenses/by/ 4.0/). 5 Department of Pharmaceutics, Faculty of Pharmacy, Umm Al-Qura University, Makkah 21955, Saudi Arabia; maabourehab@uqu.edu.sa 6 Department of Pharmaceutical Sciences, College of Pharmacy, AlMaarefa University, Riyadh 13713, Saudi Arabia; ikaeed@mcst.edu.sa 1 2 3 4 Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt; a.mahmoud@compchem.net (A.H.M.M.); gmekhemer@mu.edu.eg (G.A.H.M.); n.moussa@compchem.net (N.A.M.M.) Department of Chemistry, Faculty of Science, Benha University, Benha 13518, Egypt; kamal.soliman@fsc.bu.edu.eg Department of Chemistry, The University of Azad Jammu and Kashmir, Muzaffarabad 13100, Pakistan; drnaeem@ajku.edu.pk Science and Technology Unit (STU), Umm Al-Qura University, Makkah 21955, Saudi Arabia; amesmail@uqu.edu.sa 7 University of KwaZulu-Natal, Westville, Durban 4000, South Africa Molecular Modelling and Drug Design Research Group, School of Health Sciences, * Correspondence: m.ibrahim@compchem.net (M.A.A.I.); soliman@ukzn.ac.za (M.E.S.S.) Abstract: The versatility of striped borophene (sB), β12 borophene (β12), and pristine graphene (GN) to adsorb π-systems was comparatively assessed using benzene (BNZ) and hexafluorobenzene (HFB) as electron-rich and electron-deficient aromatic π-systems, respectively. Using the density functional theory (DFT) method, the adsorption process of the π-systems on the investigated 2D sheets in the parallel configuration was observed to have proceeded more favorably than those in the vertical configuration. According to the observations of the Bader charge transfer analysis, the π-system···sB complexes were generally recorded with the largest contributions of charge transfer, followed by the π-system···β12 and ···GN complexes. The band structures of the pure sheets signaled the metallic and semiconductor characters of the sB/β12 and GN surfaces, respectively. In the parallel configuration, the adsorption of both BNZ and HFB showed more valence and conduction bands compared to the adsorption in the vertical configuration, revealing the prominent preferentiality of the anterior configuration. The density-of-states (DOSs) results also affirmed that the adsorption process of the BNZ and HFB on the surface of the investigated 2D sheets increased their electrical properties. In all instances, the sB and β12 surfaces demonstrated higher adsorptivity towards the BNZ and HFB than the GN analog. The findings of this work could make a significant contribution to the deep understanding of the adsorption behavior of aromatic π-systems toward 2D nanomaterials, leading, in turn, to their development of a wide range of applications. Keywords: 2D nanomaterials; borophene; pristine graphene; aromatic π-systems; adsorption energy; electronic properties 1. Introduction Graphene, a single-atom-thick layer of sp2-bonded carbon atoms tightly packed into a two-dimensional (2D) honeycomb lattice, has been become the linchpin of a variety of Nanomaterials 2022, 12, 1028. https://doi.org/10.3390/nano12061028 https://www.mdpi.com/journal/nanomaterialsPDF Image | Borophene and Pristine Graphene 2D Sheets
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