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This study addresses the formidable persistence of tetracycline (TC) in the environment and its adverse impact on soil, water, and microbial ecosystems. To combat this issue, an innovative approach by varying polythiophene ((C 4 H 4 S) n ; n = 3, 5, 7, 9) units and the subsequent interaction with Ti-doped graphene/boron nitride (Ti@GP_BN) nanocomposites was applied as catalysts for investigating the molecular structure, adsorption, excitation analysis, and photodegradation mechanism of tetracycline within the framework of density functional theory (DFT) at the B3LYP-gd3bj/def2svp method. This study reveals a compelling correlation between the adsorption potential of the nanocomposites and their corresponding excitation behaviors, particularly notable in the fifth and seventh units of the polythiophene configuration. These units exhibit distinct excitation patterns, characterized by energy levels of 1.3406 and 924.81 nm wavelengths for the fifth unit and 1.3391 and 925.88 nm wavelengths for the seventh unit. Through exploring deeper, the examination of the exciton binding energy emerges as a pivotal factor, bolstering the outcomes derived from both UV-vis transition analysis and adsorption exploration. Notably, the calculated exciton binding energies of 0.120 and 0.103 eV for polythiophene units containing 5 and 7 segments, respectively, provide compelling confirmation of our findings. This convergence of data reinforces the integrity of our earlier analyses, enhancing our understanding of the intricate electronic and energetic interplay within these intricate systems. This study sheds light on the promising potential of the polythiophene/Ti-doped graphene/boron nitride nanocomposite as an efficient candidate for TC photodegradation, contributing to the advancement of sustainable environmental remediation strategies. This study was conducted theoretically; hence, experimental studies are needed to authenticate the use of the studied nanocomposites for degrading TC., Competing Interests: The authors declare no competing financial interest., (© 2023 The Authors. Published by American Chemical Society.)

Theoretical studies on the adsorption, sensibility, and reactivity of a boron nitride nanocage decorated with Au, Cu, Ni, Os, Pt, and Zn metals as a biosensor material were carried out for the adsorption of carboplatin by applying the density functional theory computation at the B3LYP-GD3BJ/def2svp level of theory. All the optimized structures, as well as the calculations as regards the studied objective including electronic properties, geometry optimization parameters, adsorption energy studies, natural bond orbital analysis, topology studies, sensor mechanistic parameters, and thermodynamic properties (Δ G and Δ H ), were investigated herein. As a result, the noticeable change in the energy gap of the studied surfaces when interacting with carboplatin accounted for the surfaces' reactivity, stability, conductivity, work function, and overall adsorption ability, implying that the studied decorated surfaces are good sensor materials for sensing carboplatin. Furthermore, the negative adsorption energies obtained for interacting surfaces decorated with Cu, Ni, Os, and Zn suggest that the surface has a superior ability to sense carboplatin as chemisorption was seen. Substantially, the geometric short adsorption bond length after adsorption, thermodynamically spontaneous reactions, and acceptable sensor mechanism results demonstrate that the investigated surfaces have strong sensing characteristics for sensing carboplatin., Competing Interests: The authors declare no competing financial interest., (© 2023 The Authors. Published by American Chemical Society.)

Upon various investigations conducted in search for a nanosensor material with the best sensing performance, the need to explore these materials cannot be overemphasized as materials associated with best sensing attributes are of vast interest to researchers. Hence, there is a need to investigate the adsorption performances of various metal-doped fullerene surfaces: C 59 Au, C 59 Hf, C 59 Hg, C 59 Ir, C 59 Os, C 59 Pt, C 59 Re, and C 59 W on thiourea [SC(NH 2 ) 2 ] molecule using first-principles density functional theory computation. Comparative adsorption study has been carried out on various adsorption models of four functionals, M06-2X, M062X-D3, PBE0-D3, and ωB97XD, and two double-hybrid (DH) functionals, DSDPBEP86 and PBE0DH, as reference at Gen/def2svp/LanL2DZ. The visual study of weak interactions such as quantum theory of atoms in molecule analysis and noncovalent interaction analysis has been invoked to ascertain these results, and hence we arrived at a conclusive scientific report. In all cases, the weak adsorption observed is best described as physisorption phenomena, and CH 4 N 2 S@C 59 Pt complex exhibits better sensing attributes than its studied counterparts in the interactions between thiourea molecule and transition metal-doped fullerene surfaces. Also, in the comparative adsorption study, DH density functionals show better performance in estimating the adsorption energies due to their reduced mean absolute deviation (MAD) and root-mean-square deviation (RMSD) values of (MAD = 1.0305, RMSD = 1.6277) and (MAD = 0.9965, RMSD = 1.6101) in DSDPBEP86 and PBE0DH, respectively., Competing Interests: The authors declare no competing financial interest., (© 2022 The Authors. Published by American Chemical Society.)