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: C59Au, C59Hf, C59Hg, C59Ir, C59Os, C59Pt, C59Re, and C59W on thiourea [SC(NH2)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 CH4N2S@C59Pt 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.

https://pubs.acs.org/doi/pdf/10.1021/acsomega.2c04044

Probing the Reactions of Thiourea (CH4N2S) with Metals (X = Au, Hf, Hg, Ir, Os, W, Pt, and Re) Anchored on Fullerene Surfaces (C59X)

This research is focused on the sensor properties of pure and X-decorated ([Formula: see text], N, P and S) magnesium oxide (Mg[Formula: see text]O[Formula: see text]) nanocages for melamine (C 3 H 6 N 6 ) molecule detection using density functional theory (DFT) electronic structure approach. Comparative adsorption study was carried out on four distinct computational models of hybrid functionals: [Formula: see text]B97XD, PBE0-D3BJ, M062X-D3BJ and DSDPBEP86 with the double-hybrid (DSDPBEP86), being the superior model at the fifth rung of the Jacobi’s ladder, was used as the reference. The atoms-in-molecule (AIM), alongside with the non-covalent interactions (NCIs) as visual extension had been utilized in the study of weak interactions and to affirm the degree of interactions between the clusters and the toxin. In all cases, this study suggests that the adsorption phenomena are best described as chemisorption due to the negative adsorption enthalpy observed. The mean absolute deviation (MAD) and root mean square deviation (RMSD) statistical approaches suggest the behavior of the possible adsorptions to be ranked as follows: PBE0-D3BJ (first rank), [Formula: see text]B97XD (second rank) and finally, M062X-D3BJ (third rank) with ([Formula: see text], 0.7870 and 0.8402) and ([Formula: see text], 0.8946 and 0.9560), respectively. These results are consistent with those of the topological and the sensing parameters, hence, arriving at a conclusive scientific report that Mg[Formula: see text]O[Formula: see text] and Mg[Formula: see text]PO[Formula: see text] surfaces exhibit relatively better sensing performances for the trapping of melamine (MB). 

Modeling of Mg12O11-X (X = B, N, P, and S) nanostructured materials as sensors for melamine (C3H6N6)

Biochemically derived monoamine as serotonin is usually life threatening if found in excess amount in the human body, this is often caused by the excessive use of serotonergic drugs. Hence, reason to explore the sensing efficacy of various nano-materials. In this present study, the potency of pure and transition-metals (X = Ag, Au, Pd, and Pt) doped zinc oxide(Zn11-X-O12) nanostructured materials has been explored for the optimum adsorption of serotonin using the density functional theory (DFT) computation at the ωB97X-D/Gen/Lan2DZ/6–311 + +G (d,p)level of theory. The adsorbing performances of the studied nanocages were evaluated via the sensing mechanisms, quantum descriptors, and natural bond orbital (NBO) analysis. Quantum theory of atoms in molecule (QTAIM) and the reduced density gradient (RDG) analysis has been invoked in the study of weak interactions. The adsorption phenomena observed is best described as physisorption due to the positive adsorption enthalpy observed. Among all, [email protected]/ZnO exhibits better attributes for the adsorption of serotonin due to its relatively least negative adsorption enthalpy and greatest stability (least Eg =7.3310 eV). The order of stability follows a decreasing pattern of: [email protected]/ZnO > [email protected] > [email protected]/ZnO > [email protected]/ZnO > [email protected]/ZnO. Finally, this result indicates deformation (positive enthalpy) on interacting with the surfaces. 

Sensor behavior of transition-metals (X = Ag, Au, Pd, and Pt) doped Zn11-X-O12 nanostructured materials for the detection of serotonin

Recent advances with calix[4]pyrrole-based supramolecular functional entities in the fields of molecular recognition (receptors, sensors, and metal ion caged systems), self-assembly (polymers), photo/pH-responsive molecular switches and catalysis are reviewed.

Recent developments in calix[4]pyrrole (C4P)-based supramolecular functional systems

AIEE active J-aggregates of naphthalimide based fluorescent probe for detection of Nitrobenzene: Combined experimental and theoretical approaches for Non-covalent interaction analysis.

DFT study of transition metals doped calix-4-pyrrole with excellent electronic and non-linear optical properties

Tuning the photovoltaic parameters of spiro[fluorenexanthene]-diol (SFX-OH)-based crosslinked donor materials for efficient organic solar cells

A facile green approach to the synthesis of Bi2WO6@V2O5 heterostructure and their photocatalytic activity evaluation under visible light irradiation for RhB dye removal

• please read through all the templates before choosing • pick the most relevant text template(s) from the following page and delete all others. • edit the text as necessary, ensuring that the original incorrect text is included for the record, please see the below. • please do not use any extra formatting when editing the templates, and only modify the red text unless absolutely necessary • submit to Frontiers following the instructions on this page.When the original text contained incorrect information, to preserve the scientific record, please include that text when editing the below templates. For example:There was a mistake in the Funding statement, an incorrect number was used. The correct number is "2015C03Bd051.". The publisher apologizes for this mistake.The original version of this article has been updated.In the published article, there was a mistake in the Funding statement. The funding statement for the Key Development Project of the Department of Science and Technology was displayed as "2015CBd051". The correct statement is "Key Development Project of Department of Science and Technology (2015C03Bd051).'' 

/pdf/corrigendum-the-influence-of-foreign-direct-investment-and-3vigq37y.pdf

Zainab Mufarreh Elqahtani

Papers

DFT study of transition metals doped calix-4-pyrrole with excellent electronic and non-linear optical properties

Tuning the photovoltaic parameters of spiro[fluorenexanthene]-diol (SFX-OH)-based crosslinked donor materials for efficient organic solar cells

A facile green approach to the synthesis of Bi2WO6@V2O5 heterostructure and their photocatalytic activity evaluation under visible light irradiation for RhB dye removal

Corrigendum: The influence of foreign direct investment and tourism on carbon emission in China