Prediction of unexpected B<sub>n</sub>P<sub>n</sub> structures: promising materials for non-linear optical devices and photocatalytic activities

Mahdavifar, Zabiollah

doi:10.1039/d0na01040e

Cited by 9 publications

(1 citation statement)

References 89 publications

(129 reference statements)

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“…A narrow band gap offers high charge shifting, which supports electric level tuning, and this phenomenon is used to enhance and prolong the sensing ability of a designed system for a suggested analyte. Other than this, the levels of both MOs are used to decide the natural stability and electric reactivity of the designed electric system. − DFT-based computed fermi levels, HOMO and LUMO energy levels, and energy band gap are enlisted in Table . Analysis of the HOMOs–LUMOs is an important aspect to figure out the charge density.…”

Section: Resultsmentioning

confidence: 99%

Prediction and Understanding: Quantum Chemical Framework of Transition Metals Enclosed in a B₁₂N₁₂ Inorganic Nanocluster for Adsorption and Removal of DDT from the Environment

Janjua

2021

Inorg. Chem.

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Emission of harmful pollutants from different sources into the environment is a major problem nowadays. Organochlorine pesticides such as DDT (C14H9Cl5) are toxic, bio-accumulative, and regularly seen in water bodies, air, biota, and sediments. Various systems can be considered for minimizing the DDT (dichloro-diphenyl-trichloroethane) pollution. However, due to simplicity and acceptability, the adsorption method is the most popular method. Adsorption is gradually employed for the removal of both organic and inorganic pollutants found in soil and water. Thus, in this regard, efforts are being made to design inorganic nanoclusters (B12N12) encapsulated with late transition metals (Zn, Cu, Ni, Co, and Fe) for effective adsorption of DDT. In this context, detailed thermodynamics and quantum chemical study of all the designed systems have been carried out with the aid of density functional theory. The adsorption energy of DDT on metals cocooned in a nanocluster is found to be higher, and better adsorption energy values as compared to that of the pristine B12N12-DDT nanocluster have been reported. Further, analysis of the dipole moment, frontier molecular orbitals, molecular electrostatic potential plots, energy band gap, Q NBO, and Fermi level suggested that the late-transition-metal-encapsulated inorganic B12N12 nanoclusters are efficient candidates for effective DDT adsorption. Lastly, the study of global descriptors of reactivity confirmed that the designed quantum mechanical systems are quite stable in nature with a good electrophilic index. Therefore, the recommendation has been made for these novel kinds of systems to deal with the development of DDT sensors.

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Section: Resultsmentioning

confidence: 99%

Prediction and Understanding: Quantum Chemical Framework of Transition Metals Enclosed in a B₁₂N₁₂ Inorganic Nanocluster for Adsorption and Removal of DDT from the Environment

Janjua

2021

Inorg. Chem.

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Two-dimensional XY monolayers (X = Al, Ga, In; Y = N, P, As) with a double layer hexagonal structure: A first-principles perspective

Faraji

Bafekry

Fadlallah

et al. 2022

Applied Surface Science

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2D Mg2M2X5 (M = B, Al, Ga, In, Tl; X = S, Se, Te) monolayers: Novel stable semiconductors for water splitting photocatalysts

Abyaz

Mahdavifar

Schreckenbach

2023

Applied Surface Science

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Prediction of unexpected B_nP_n structures: promising materials for non-linear optical devices and photocatalytic activities

Abstract: In the present work, modern methods of crystal structure prediction USPEX conjugated with density functional theory (DFT) calculations were used to predict the new stable structures of BnPn (n=12, 24)...

Cited by 9 publications

References 89 publications

Prediction and Understanding: Quantum Chemical Framework of Transition Metals Enclosed in a B₁₂N₁₂ Inorganic Nanocluster for Adsorption and Removal of DDT from the Environment

Prediction and Understanding: Quantum Chemical Framework of Transition Metals Enclosed in a B₁₂N₁₂ Inorganic Nanocluster for Adsorption and Removal of DDT from the Environment

Two-dimensional XY monolayers (X = Al, Ga, In; Y = N, P, As) with a double layer hexagonal structure: A first-principles perspective

2D Mg2M2X5 (M = B, Al, Ga, In, Tl; X = S, Se, Te) monolayers: Novel stable semiconductors for water splitting photocatalysts

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Prediction of unexpected BnPn structures: promising materials for non-linear optical devices and photocatalytic activities

Abstract: In the present work, modern methods of crystal structure prediction USPEX conjugated with density functional theory (DFT) calculations were used to predict the new stable structures of BnPn (n=12, 24)...

Cited by 9 publications

References 89 publications

Prediction and Understanding: Quantum Chemical Framework of Transition Metals Enclosed in a B12N12 Inorganic Nanocluster for Adsorption and Removal of DDT from the Environment

Prediction and Understanding: Quantum Chemical Framework of Transition Metals Enclosed in a B12N12 Inorganic Nanocluster for Adsorption and Removal of DDT from the Environment

Two-dimensional XY monolayers (X = Al, Ga, In; Y = N, P, As) with a double layer hexagonal structure: A first-principles perspective

2D Mg2M2X5 (M = B, Al, Ga, In, Tl; X = S, Se, Te) monolayers: Novel stable semiconductors for water splitting photocatalysts

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Prediction of unexpected B_nP_n structures: promising materials for non-linear optical devices and photocatalytic activities

Prediction and Understanding: Quantum Chemical Framework of Transition Metals Enclosed in a B₁₂N₁₂ Inorganic Nanocluster for Adsorption and Removal of DDT from the Environment

Prediction and Understanding: Quantum Chemical Framework of Transition Metals Enclosed in a B₁₂N₁₂ Inorganic Nanocluster for Adsorption and Removal of DDT from the Environment