DFT Analysis of Dynamic, Charge, and TD-DFT Properties of Doped, Encapsulated, and Decorated First-Row Transition Metals on B12N12 Nanocage: Part 2

Journal of Inorganic and Organometallic Polymers and Materials, Journal Year: 2024, Volume and Issue: 34(8), P. 3576 - 3588

Published: March 13, 2024

Language: Английский

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DFT study of TM (Sc – Zn) modified B12N12 nanocage as sensor for N2O gas selective detection

Sensors and Actuators A Physical, Journal Year: 2024, Volume and Issue: 378, P. 115841 - 115841

Published: Aug. 30, 2024

Language: Английский

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Theoretical Study of a Transition Metal-Modified B₁₂N₁₂ Nanocage for COCl₂ Detection: Advances toward High-Sensitivity Materials for Phosgene Sensing

Langmuir, Journal Year: 2025, Volume and Issue: unknown

Published: March 4, 2025

Phosgene gas (COCl2) is highly toxic and poses severe risks to human health the environment. Its release can contaminate soil water, disrupt ecosystems, contribute air pollution. This study employs density functional theory time-dependent calculations explore potential of pure B12N12 nanocages modified with transition metals for phosgene detection. First-row (TM = Sc-Zn) were incorporated into via five configurations: doped (TMB11N12 B12N11TM), decorated (TM@b64 TM@b66), encapsulated (TM@B12N12). Geometric, electronic, optical properties, charges, adsorption energies analyzed understand sensing properties. The results showed that weakly adsorbs on isolated but preferentially binds oxygen TM or boron atoms nanocages, undergoing dissociation in some interactions, such as B12N11Sc B12N11Ti, suggesting distinct mechanisms. modifications reduced HOMO-LUMO gap, enhancing conductivity reactivity. Quantum descriptors identified Mn@b64 a bond between four- six-membered rings) most stable series, standing out its high electronic sensitivity phosgene, moderate energy (Eads -0.48 eV), short recovery time (1.29 μs), which be improved an increase temperature. configuration B12N11Mn exhibited stronger work function response (ΔΦ 65%) than (25%). also demonstrated activity COCl2 detection UV-vis spectra selectivity against gases like H2, CH4, CO2, NH3, H2S water. Molecular dynamics (MD) confirmed stability system before after adsorption. Compared other systems literature, exhibits better selectivity, even under humidity extreme temperatures. These highlight developing high-performance, selective, cyclic sensors.

Language: Английский

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Reusable Thiophene-based Fluorescent Sensor for Detection of Toxic Au³⁺ in Real Samples: Integrated Spectroscopic and Computational Insight

Journal of Hazardous Materials Letters, Journal Year: 2025, Volume and Issue: unknown, P. 100152 - 100152

Published: April 1, 2025

Language: Английский

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Unveiling charge transfer kinetics and static-dynamic nonlinear optical switching in 2-phenylthiophene push-pull chromophores: DFT-based theoretical modelling for enhanced harmonic generation and electro-optic applications

Journal of Molecular Graphics and Modelling, Journal Year: 2025, Volume and Issue: 139, P. 109061 - 109061

Published: April 26, 2025

Language: Английский

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Computational insights into the static, solvent and frequency-dependent nonlinear optical properties of head-to-tail novel non-fullerene compounds for modern electro-optic applications

Computational and Theoretical Chemistry, Journal Year: 2024, Volume and Issue: 1239, P. 114784 - 114784

Published: Sept. 1, 2024

Language: Английский

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Understanding the stabilities and non-linear optical response of transition metal endo-doped B₁₂N₁₂ and B₁₂P₁₂ nanocages; A density functional theory investigation

Physica Scripta, Journal Year: 2024, Volume and Issue: 99(10), P. 105522 - 105522

Published: Aug. 22, 2024

Abstract Electronic and nonlinear optical properties of endohedral 3d transition metals (TMs) doped on B 12 N P nanocages (TM@X Y ) are studied. The spin-polarized calculations carried out considering the four lowest possible spins in all TM@X complexes. For understanding interaction between nanocages, Zero-point energies (ZPE) Gibbs free adsorption considered. results reveal that chemisorbed with exothermic nanocage. Natural Bond orbital (NBO) analysis reveals TM@B true metallides, especially for Ti, V, Cr negative values NBO charges whereas possesses electride characters. Dipole moments placed center do not cause significant changes dipole moment. order gives higher bond early However, tends to decrease late both nanocages. Frontier molecular (FMO) is performed understand effect TMs electronic By applying a long-range separated method, polarizability hyperpolarizability calculated. enhanced non-linear (NLO) response observed Whereas showed obtained α β o range 166–218 42–2695 au. 408–457 1–5122 These prove these potentially effective high-performance devices.

Language: Английский

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Advances in Selective Detection of Cadaverine by Electronic, Optical, and Work Function Sensors Based on Cu-Modified B₁₂N₁₂ and Al₁₂N₁₂ Nanocages: A Density Functional Theory (DFT) Study

Langmuir, Journal Year: 2024, Volume and Issue: 40(44), P. 23310 - 23323

Published: Oct. 22, 2024

This work explores Cu-modified B12N12 and Al12N12 nanocages for cadaverine diamine (Cad) detection using advanced density functional theory (DFT) calculations. The study found that Cu modification altered the geometry of nanocages, increased dipole moment, reduced energy gap, enhanced reactivity. While pristine were not sensitive to Cad, modified Cu(b64)B12N12 Cu(b66)Al12N12 showed significantly higher electronic sensitivity (Δgap = 39.8% 35.6%, respectively), surpassing literature data. However, molecular dynamics (MD) revealed nanocage is stable in long term, since changes configuration Cu(b64)Al12N12, which less has an even longer recovery time Cad sensing. Adsorption analysis (Eads) a strong interaction Cad/nanocages, while charge suggested act as Lewis acids, accepting electrons from Cad. UV–vis spectra confirmed responds optically presence Furthermore, greater compared NO, H2, H2S, CO, COCl2, N2O, N2 gases, or H2O, showing high selectivity against interfering gases water, standing out promising material environmental applications electronic, optical function sensors detection, humid environments.

Language: Английский

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Reusable Thiophene-Based Fluorescent Sensor for Detection of Toxic Au3+ in Real Samples: Integrated Spectroscopic and Computational Insight

Published: Jan. 1, 2024

Language: Английский

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