Feasibility of pristine, Al-doped and Ga-doped Boron Nitride nanotubes for detecting SF4 gas: A DFT, NBO and QTAIM investigation

Nemati‐Kande, Ebrahim; Karimian, Ramin; Goodarzi, Vahabodin; Ghazizadeh, Ehsan

doi:10.1016/j.apsusc.2020.145490

Cited by 69 publications

(28 citation statements)

References 76 publications

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“…The E BSSE was the basis set superposition error (BSSE) corrected energies calculated by using the counterpoise method 41 under the gas phase. Herein, E ad is approximately equal to the sum of the interaction energy ( E int ), deformation energy ( E def ), 42 and E BSSE . Herein, the E int and E def are defined as, E int = E 5-Fu@cage − E cage in complex − E 5-Fu in complex E def = E cage def + E drug def = ( E cage in complex − E cage ) + ( E 5-Fu in complex − E 5-Fu ) in which E cage in complex and E 5-Fu in complex were the energies of nanocages and 5-Fu subunits based on their respective coordinates in the optimized 5-Fu@cage complexes.…”

Section: Computational Detailsmentioning

confidence: 99%

DFT study on the adsorption of 5-fluorouracil on B₄₀, B₃₉M, and M@B₄₀(M = Mg, Al, Si, Mn, Cu, Zn)

Zhang

et al. 2021

RSC Adv.

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Section: Computational Detailsmentioning

confidence: 99%

DFT study on the adsorption of 5-fluorouracil on B₄₀, B₃₉M, and M@B₄₀(M = Mg, Al, Si, Mn, Cu, Zn)

Zhang

et al. 2021

RSC Adv.

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“…The electrostatic potential (ESP) analysis is performed to elucidate the position and strength of the physisorption interaction for CO adsorption on graphene and its composite. , To aid the visualization of the charge density of ESP, a contour line is included. The ESP and the contour line for CO adsorption on graphene and its composite are shown in Figure .…”

Section: Resultsmentioning

confidence: 99%

Theoretical Study of CO Adsorption Interactions with Cr-Doped Tungsten Oxide/Graphene Composites for Gas Sensor Application

et al. 2021

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The present study explores the CO adsorption properties with graphene, tungsten oxide/graphene composite, and Cr-doped tungsten oxide/graphene composite using density functional theory (DFT) calculations. The results of the study reveal the Cr-doped tungsten oxide/graphene composites, g-CrW n –1 O 3 n ( n = 2 to 4), to have a lowered highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO–LUMO) energy gap, high surface reactivity, and a strong cluster–graphene binding energy, hence exhibiting a strong adsorption interaction with CO. The CO adsorption interaction shows physisorption properties by having a greater tendency for Mulliken and natural bond orbital (NBO) charge transfer supported by a strong physisorption interaction toward the g-CrW n –1 O 3 n ( n = 2 to 4) composite with HOMO–LUMO energy gaps of −0.638, −0.486, and −0.327 eV, respectively. The calculated photoelectron spectroscopy (PES) and infrared spectra combined with the visualized electrostatic potential and contour line confirm the population density of the physisorption interaction. The calculated results show that the g-CrW n –1 O 3 n composite achieves a greater sensing ability by possessing the highest sensitivity, adsorption, and desorption characteristics for n = 2 (g-CrWO 6 composite). In conclusion, Cr-doped tungsten oxide/graphene has high sensitivity toward CO gas.

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“…Electrostatic potential (ESP) energy surface analysis is another useful analyses which was used by some researchers to predict and analyze the weak vdW interactions. [48] In this analysis only the weak physical electrostatic (non-covalent) interactions were considered, and the chemical electron sharing (i. e. covalent interactions) cannot be imposed. The ESP surfaces of 5-FU molecule and the studied nanosheets along with the selected surface extrema were represented graphically in Figure 5.…”

Section: Electrostatic Potential (Esp) 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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Feasibility of pristine, Al-doped and Ga-doped Boron Nitride nanotubes for detecting SF4 gas: A DFT, NBO and QTAIM investigation

Cited by 69 publications

References 76 publications

DFT study on the adsorption of 5-fluorouracil on B₄₀, B₃₉M, and M@B₄₀(M = Mg, Al, Si, Mn, Cu, Zn)

DFT study on the adsorption of 5-fluorouracil on B₄₀, B₃₉M, and M@B₄₀(M = Mg, Al, Si, Mn, Cu, Zn)

Theoretical Study of CO Adsorption Interactions with Cr-Doped Tungsten Oxide/Graphene Composites for Gas Sensor Application

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

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Feasibility of pristine, Al-doped and Ga-doped Boron Nitride nanotubes for detecting SF4 gas: A DFT, NBO and QTAIM investigation

Cited by 69 publications

References 76 publications

DFT study on the adsorption of 5-fluorouracil on B40, B39M, and M@B40(M = Mg, Al, Si, Mn, Cu, Zn)

DFT study on the adsorption of 5-fluorouracil on B40, B39M, and M@B40(M = Mg, Al, Si, Mn, Cu, Zn)

Theoretical Study of CO Adsorption Interactions with Cr-Doped Tungsten Oxide/Graphene Composites for Gas Sensor Application

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

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DFT study on the adsorption of 5-fluorouracil on B₄₀, B₃₉M, and M@B₄₀(M = Mg, Al, Si, Mn, Cu, Zn)

DFT study on the adsorption of 5-fluorouracil on B₄₀, B₃₉M, and M@B₄₀(M = Mg, Al, Si, Mn, Cu, Zn)