First-principles study of the adsorption behavior of Octyl-β-D-xyloside surfactant on pristine Al12N12 and B12N12 nanocages

Khalafi, Hossein; Ahmadi, Sara; Kotena, Zahrabatoul Mosapour

doi:10.1016/j.molstruc.2021.131360

Cited by 5 publications

(2 citation statements)

References 41 publications

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“…In the case of the 6MRs, the bond lengths alternate between 1.48 (4MR|6MR) and 1.43 Å (6MR|6MR); these values are consistent with previous reports. [42,43] In the case of the fullerene containing a single carbon atom (B 12 N 11 C 1 ), the defect is located at a vertex shared by two 6MRs and one 4MR. Two of the B-C bonds (4MR|6MR) are 1.56 Å in length, whereas the other bond (6MR|6MR) is 1.54 Å.…”

Section: Structural Propertiesmentioning

confidence: 99%

Structural and Physicochemical Properties of Carbon Doped Boron Nitride Fullerenes: Effect of Doping Level and Atomic Arrangement

Escobedo‐Morales,

Salazar‐Villanueva,

Guatemala‐Vera

et al. 2023

Advcd Theory and Sims

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The effect of carbon doping on the structural and physicochemical properties of B12N12‐xCx [4, 6]‐fullerenes (0 ≤ x ≤ 6) (BNFs) is studied in the frame of the density functional theory. All non‐symmetry related isomers are modeled. Although carbon doping reduces the cohesive energy of the BNFs, most of them remain stable. It is found that the location of carbon atoms in the lowest‐energy isomers follows a definite sequence as the doping level increases. The results indicate that substitutional carbon lowers the gap energy and chemical hardness of BNFs, but it increases their electronegativity and electrophilicity index. Particularly, carbon doping makes BNFs more susceptible to nucleophilic attacks. Additionally, the charge redistribution and structural asymmetry generated by carbon doping endows BNFs with polar character. A dipole alignment parameter is introduced to elucidate some correlation between the atomic arrangement and the polarity of the systems. While carbon doping enhances the capability of BNFs to interact with other chemical species, possible toxicity concerns are highlighted. Finally, possible fingerprints to identify successful carbon doping through infrared and UV–vis spectroscopy are proposed.

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Section: Structural Propertiesmentioning

confidence: 99%

Structural and Physicochemical Properties of Carbon Doped Boron Nitride Fullerenes: Effect of Doping Level and Atomic Arrangement

Escobedo‐Morales,

Salazar‐Villanueva,

Guatemala‐Vera

et al. 2023

Advcd Theory and Sims

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“…The development of boron nitride materials, such as nanotube (BNNT), two-dimensional (h-BN), nanoclusters (B 6 N 6 ), and nanocage (BN) n , as toxic gas sensors has attracted intense interest from the scientific community over the past few years, because of their potential for fast detection, high sensitivity, and low recovery time. − However, some gaseous molecules cannot be adsorbed on the BN nanocages, because of weak interaction between the nanocages surface and the molecules such as hydrogen sulfide (H 2 S), hydrogen (H 2 ), phosgene (COCl 2 ), carbon monoxide (CO), and nitric oxide (NO) . Limiting the applications of BN nanocages as sensors.…”

Section: Introductionmentioning

confidence: 99%

Density Functional Theory Study of Cu-Modified B₁₂N₁₂ Nanocage as a Chemical Sensor for Carbon Monoxide Gas

Silva

Júnior

2022

Inorg. Chem.

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The development of efficient B12N12-based toxic gas sensors has received considerable attention from the scientific community. Thus, in this regard, quantum chemical calculations were performed using density functional theory (DFT) at the B97D/6-31G(d,p) level for all of the studied systems. Modification of copper on B12N12 results in five optimized structures, named CuB11N12 and B12N11Cu (doped structures), Cu@b66 and Cu@b64 (decorated structures), and Cu@B12N12 (encapsulated structure). The results indicate that the CO gas weakly physisorbed on the B12N12 nanocage. It was found that the gas adsorption performance of B12N12 is improved due to the introduction of the Cu atom, but the interaction between CO and B12N11Cu, Cu@B12N12, Cu@b64, and Cu@b66 nanocages is strong, limiting the applications as a sensor. Particularly, the CuB11N12 system shows moderate adsorption (E ads = −0.6 eV) and a high electronic sensitivity (ΔE gap = 81.6%) toward CO gas, compared to other modified systems. Furthermore, based on the sensor performance analysis, it was found that CuB11N12 presented low recovery time (14 ms) and high selectivity for CO detection, making it a promising fast response sensor. Finally, our results demonstrated the capability of CuB11N12 as a superior sensor material for applications involving the selective detection of CO gas.

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Investigation of transition metals (Ag, Au, Pd, Pt and Ru)-doped boron nitride nanocarrier for drug delivery process of favipiravir: An intuition from DFT

Matin,

Alauddin,

Islam

2024

Journal of Molecular Liquids

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First-principles study of the adsorption behavior of Octyl-β-D-xyloside surfactant on pristine Al12N12 and B12N12 nanocages

Cited by 5 publications

References 41 publications

Structural and Physicochemical Properties of Carbon Doped Boron Nitride Fullerenes: Effect of Doping Level and Atomic Arrangement

Structural and Physicochemical Properties of Carbon Doped Boron Nitride Fullerenes: Effect of Doping Level and Atomic Arrangement

Density Functional Theory Study of Cu-Modified B₁₂N₁₂ Nanocage as a Chemical Sensor for Carbon Monoxide Gas

Investigation of transition metals (Ag, Au, Pd, Pt and Ru)-doped boron nitride nanocarrier for drug delivery process of favipiravir: An intuition from DFT

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First-principles study of the adsorption behavior of Octyl-β-D-xyloside surfactant on pristine Al12N12 and B12N12 nanocages

Cited by 5 publications

References 41 publications

Structural and Physicochemical Properties of Carbon Doped Boron Nitride Fullerenes: Effect of Doping Level and Atomic Arrangement

Structural and Physicochemical Properties of Carbon Doped Boron Nitride Fullerenes: Effect of Doping Level and Atomic Arrangement

Density Functional Theory Study of Cu-Modified B12N12 Nanocage as a Chemical Sensor for Carbon Monoxide Gas

Investigation of transition metals (Ag, Au, Pd, Pt and Ru)-doped boron nitride nanocarrier for drug delivery process of favipiravir: An intuition from DFT

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Density Functional Theory Study of Cu-Modified B₁₂N₁₂ Nanocage as a Chemical Sensor for Carbon Monoxide Gas