Pristine and Alkaline Earth Metal‐Decorated C₂₄N₂₄ Fullerenes as Potential Sensors for Halomethanes: A Comparative DFT Investigation

ChemistrySelect, Journal Year: 2025, Volume and Issue: 10(2)

Published: Jan. 1, 2025

Abstract In this paper, attempts were made to investigate the adsorption potential of pristine and alkaline earth metal (AEM)‐decorated C 24 N fullerenes toward halomethanes (XCH 3 , where X═F, Cl, Br). By means DFT calculations, XCH ⋯C ⋯AEM@C complexes (AEM═Be Mg) adequately examined. Upon energetic features, FCH ⋯Mg@C complex exhibited most negative interaction energies with values −21.01 −22.61 kcal/mol, respectively. From thermodynamic analysis, spontaneous exothermic natures interactions affirmed, unveiling favorable role Mg decoration in enhancing process. SAPT electrostatic forces dominated within ⋯Be/Mg@C complexes. FMOs notable alterations distribution molecular orbitals studied noticed, indicating effect on electronic features fullerenes. Further, E gap decreased after process which enhanced electrical conductivity fullerens. DOS plots, capacity Be/Mg@C adsorb molecules was affirmed. Solvation demonstrated favorability water phase. The present findings established AEM@C as effective candidates for detecting halomethanes.

Language: Английский

Adsorption and gas sensing performances of pristine and Ni-decorated fullerene/inorganic fullerene-like nanocages X12Y12 (X = Al, B and Y = N, P) nanocages toward CO and NO gases: DFT investigations

Structural Chemistry, Journal Year: 2025, Volume and Issue: unknown

Published: March 13, 2025

Language: Английский

Sensitivity of pure and Ni-Decorated boron nitride B12N12 nanocages toward CH4, H2S, and N2 Biogases: A DFT study

Polyhedron, Journal Year: 2024, Volume and Issue: 265, P. 117302 - 117302

Published: Nov. 14, 2024

Language: Английский