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

Nemati‐Kande, Ebrahim; Abbasi, Mahdi; Mohammadi, Mohsen Doust

doi:10.1002/slct.201802003

Cited by 31 publications

(11 citation statements)

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“…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.…”

Section: Resultssupporting

confidence: 91%

“…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 .…”

Section: Qtaim and Nbo Analysesmentioning

confidence: 99%

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

2019

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The periodic boundary condition density functional theory framework was recruited in order to study the reactivity and electronic sensitivity of aluminium nitride (AlN) and silicon carbide (SiC) nanotubes as well as the gallium-doped aluminium nitride (AlN(Ga)) and germanium-doped silicon carbide (SiC(Ge)) nanotubes toward noble gases (NGs). In this respect, the adsorption possibility of the He, Ne, Ar, and Kr NGs onto the exterior surface of AlN, SiC, AlN(Ga) and SiC(Ge) nanotubes in the form of single-walled armchair (5,5) was comprehensively and comparatively investigated. All possible configurations were considered and optimized at B3LYP/6-311G (d) level of theory for each unit cells. Moreover, the single point energy calculations were applied on the completed nanotube/gas systems using different functionals including B3LYP, WB97X-3D, M062X, and CAMÀ B3LYP in combination with 6-311G (d) and DEF2-TZVP basis sets. It was found that, there are tiny differences between any possible configurations of gas and nanotube systems, and therefore, the most stable configuration of each system was chosen for further analyses such as density of state, natural bond orbital, and quantum theory of atoms in molecules in order to better understand the intermolecular interaction between NGs and nanotubes. The obtained results indicate that, the Ga-doped and Ge-doped nanotubes are more profound in the sensing of NGs compared to the pristine nanotubes.[a] Dr.

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Section: Resultssupporting

confidence: 91%

Section: Qtaim and Nbo Analysesmentioning

confidence: 99%

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

2019

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“…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.…”

Section: Qtaim and Nbo Analysesmentioning

confidence: 99%

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

2021

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Fluorouracil (5-FU) is one of the most essential drugs, and widely used to treat different types of cancers. However, direct injection of 5-FU causes many inevitable side effects, and therefore, the design of new and targeted drug delivery methods can reduce such undesirable effects. In the present work, density functional theory methods at B3LYP-D3(BJ)/6-31 g* level of theory were used to study the pristine and Al, Ga, P and As doped monolayer boron nitride (BN) nanosheets, as possible adsorption substrates for modern and targeted nanotechnology based drug delivery methods. Natural bond orbitals and quantum theory of atoms in molecules analyses were further used to reveal the physicochemical nature of the adsorption process. It was found that, adsorption process is endothermic in all studied cases, and the interactions energies are in the range of physisorption for pristine, P and As doped BN nanosheets, whereas, the chemical absorption of the 5-FU on Al and Ga doped nanosheets was obtained with adsorption energies of À 45.7 and À 46.3 kcal/mol, respectively. The calculated solvation energies also show that, the dissolution of the 5-FU/nanosheet complexes in water is more than the pristine nanosheets. The overall results confirm the great potential of the studied nanosheets and specially Al and Ga doped BNNSs as promising drug delivery substances in modern targeted drug delivery methods for 5-FU drug.

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“…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].…”

Section: Introductionmentioning

confidence: 99%

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

Mohammadi

Abdullah

2021

Preprint

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The density functional techniques (DFT) were put into practice to study the nature of the intermolecular interactions between Dichlorosilane (H2SiCl2) gas molecule with single-walled pristine, Al and Ga-doped boron nitride nanosheets (BNNS, BNAlNS, and BNGaNS, respectively). For performing optimization process, various functionals including PBE0, M06-2X, ωB97XD, and B3LYP-D3 were applied on both of the isolated and complex structures. All of the functionals were used together with split-valence triple-zeta basis sets with d-type Cartesian-Gaussian polarization functions (6-311G(d)). To consider the electronic structure, total density of state (DOS) analysis were employed. Natural bond orbital (NBO), quantum theory of atoms in molecules (QTAIM), and non-covalent interaction (NCI) analyses were also taken on board to discover the nature of intermolecular interactions between gas and nanosheets. The results of electronic structure calculations as well as population analyses has been carefully tabulated and partially depicted. The HOMO-LUMO energy gaps (HLG) were dramatically changed when the dopant atom added to the BNNS. It means the impurity can improve the sensivity and reactivity of the pristine nanosheet; therefore, by absorbing the H2SiCl2 onto the surface of the titled nanosheets, a salient signal can produce in a typical electronic circuit. Among all of the absorbents, BNGaNT shows the most favorable material to design a nanosensor for the studied gas molecule.

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

Cited by 31 publications

References 50 publications

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

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

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

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

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