Theoretical study of the adsorption of amantadine on pristine, Al-, Ga-, P-, and As-doped boron nitride nanosheets: a PB
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Theoretical study of the adsorption of amantadine on pristine, Al‑, Ga‑, P‑, and As‑doped boron nitride nanosheets: a PBC‑DFT, NBO, and QTAIM study Mohsen Doust Mohammadi1 · Hewa Y. Abdullah2 Received: 17 July 2020 / Accepted: 1 September 2020 © Springer-Verlag GmbH Germany, part of Springer Nature 2020
Abstract Nowadays, nanostructures such as nanotubes and nanosheets are widely used in industry, especially the medical industry, for drug delivery, prevention and treatment. In the present investigation, the feasibility of detecting the amantadine gas molecule onto the outer surface of pristine single layer boron nitride nanosheet, as well as its aluminum (Al)-, gallium (Ga)-, phosphorus (P)-, and arsenic (As)-doped structures, was carefully evaluated. For achieving this goal, a periodic boundary condition density functional theory level of study using the HSEH1PBE functional together with a 6-311G (d) basis set has been used. Subsequently, the B3LYP-D3, wB97XD, and M062X functionals with a 6-311G (d) basis set were also employed to consider the single point energies. Subsequently, the B3LYP-D3 (BJ)/6-31G (d) method was also used to consider the contribution of scattering interactions to energy analyzes, natural bond orbital and quantum theory of atoms in molecules and the results were compatible with the electronic properties. In this regard, the total density of states, the Wiberg bond index, natural charge, natural electron configuration, donor–acceptor natural bond orbital interactions, and the second-order perturbation energies are performed to explore the nature of the intermolecular interactions. All of the calculations and analyses denote that by adsorbing of the amantadine molecule onto the surface of pristine boron nitride nanosheet, the adsorption is of the type of physical adsorption and van der Waals interactions. Among the doped nanotubes, gallium-doped nanotube has a very high adsorption energy compared to other elements, and is expected to be chemically adsorbed in this case and appears to be a suitable drug delivery option. Keywords Amantadine · Density functional theory · NBO · Atom in molecule · Natural bond orbital
1 Introduction The nanomaterials are structurally divided into carbon and non-carbon materials. Carbon nanotube (CNT) was first discovered independently by Iijima and Ichihashi in 1991 in soot from carbon discharge in a neon-containing medium [1]. CNTs are able to pass through the cell wall because of their needle shape [2]. Subsequently, for the first time in 1995, boron nitride nanotubes (BNNTs) were synthesized [3, 4]. These BNNTs, like CNTs, have excellent mechanical * Hewa Y. Abdullah [email protected] 1
School of Chemistry, College of Science, University of Tehran, Tehran 14176, Iran
Physics Education Department, Faculty of Education, Tishk International University, Erbil 44001, Iraq
2
properties due to the strong sp3 bonds in the wall of the nanosheet [5, 6]. Boron nitride nanosheet (BNNS) like graphene sheet consists of the juxtaposition of hex
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