DFT, QTAIM and NBO Investigation of the Interaction of Rare Gases with Pristine and Decorated Boron Nitride Nanotube

Abstract

In this work, the interactions of pristine, Al‐ and Ga‐doped single walled armchair (5,5) boron nitride nanotubes (BNNTs) with He, Ne, Ar and Kr rare gases (RGs) were fully investigated using several different density functional theory (DFT) functionals including pure‐GGA (PBEPBE), hybrid‐GGA (B3LYP), meta‐hybrid‐GGA (M062X) and long‐range‐corrected B3LYP (CAM−B3LYP) in combination with two 6–31G(d) and 6–311+G(d) basis sets. Natural bond orbital (NBO) and quantum theory of atoms in molecule (QTAIM) analyses were also performed to better understand the intermolecular interaction between RGs and nanotubes. The adsorption energies (Eads) indicate that RGs could be adsorbed on the surface of the BNNTs with the following trend: Ne > Kr > Ar > He. The Eads energies obtained using CAM−B3LYP method have also been found to be 13–18%, (for Ne−Kr) and 32–44% (for He−Ar) higher than those obtained from normal B3LYP functional. Moreover, analysis of the natural partial charges reveals the small charge transfer from RGs to BNNTs, which confirms the sensing of RGs by BNNTs. QTAIM analysis also supports the existence of close‐shell (non‐covalent) interactions between BNNTs and RGs. Generally, according to the obtained results, it can be concluded that, Al‐ and Ga‐doped BNNTs are remarkably more sensitive to RGs than pristine‐BNNT, and may be good candidates in designing new RG sensors.

Feasibility of Pristine and Decorated AlN and SiC Nanotubes in Sensing of Noble Gases: A DFT study

“…According to this table, the predicted trend of the adsorption energies of the noble gases onto nanotubes in both calculations is similar and is as follows: Ne &γτ“; Kr > Ar > He. This trend is in fair agreement with the available results in the literature,, and reveals that the adsorption energies are not related to the size of the noble gases. Furthermore, the obtained adsorption energies of AlN(Ga)NT and SiC(Ge)NT are more negative than those of the pristine AlNNT and SiCNT, which implies that, the Ga and Ge dopants can significantly activate the outer surface of the AlN and SiC nanotubes in order to better sensing of the noble gases.…”

“…The strength of the interactions may be estimated using the topological QTAIM analysis of the BCP. Accordingly, following our previous works,, , some conceptual parameters of topological QTAIM analysis, including electron density, ρ (r), the Laplacian of the electron density, V 2 ρ (r), the ratio of kinetic electron energy ( G (r)) to the absolute value of the potential electron energy density (| V (r)|), the bond ellipticity ( ϵ ) and the eigenvalues of Hessian matrix ( λ x ) were calculated at the attained BCPs, and the obtained results were reported in Table . BCPs for the adsorption of Ne gas onto the outer surface of SiC, SiC(Ge), AlN, and AlN(Ga) nanotubes have also been represented graphically in Figure .…”

Using Quantum Density Functional Theory Methods to Study the Adsorption of Fluorouracil Drug on Pristine and Al, Ga, P and As Doped Boron Nitride Nanosheets

“…Also, values of 1(r) > 0 and correspond to the close-shell bonds (i. e. noncovalent vdW and ionic interactions). [46,47] The nature of the interaction can also be derived from the ratio of G(r) (i. e. electron kinetic energy density) to V(r) (i. e. electron potential energy density). For 0 < G(r)/ j V(r) j < 0.5 the interaction is covalent, and for 0.5 < G(r)/ j V(r) j < 1 the bond is a mixed covalent-ionic.…”

Computational Study on the Adsorption of H2SiCl2 by Pristine, Al-, and Ga-Doped Boron Nitride Nanosheets: A DFT Study

“…Meanwhile, theoretical studies on nanoscale structures have found an extraordinary place in computational chemistry, and researchers have used numerous computational methods to study intermolecular interactions to design tools that have better accuracy and performance [1][2][3][4][5]. A variety of nanomaterials have been considered for the construction of sensors with high measurement accuracy, extreme insensitivity to temperature, very low response time, low production costs, and resistant to harsh environmental conditions [6][7][8][9][10][11][12].…”