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The electronic, magnetic and thermodynamic properties of adsorption of toxic gases, including NO, NO2, and N2O molecules, by using boron nitride nanocages (B5N10_NC) doped with aluminum (Al), carbon (C), and silicon (Si) have been investigated using density functional theory (DFT). Based on nuclear quadrupole resonance (NQR) analysis, C-doped on B5N10_NC has shown the lowest fluctuation in electric potential and the highest negative atomic charge in NO@C–B4N10_NC, NO2@C–B4N10_NC, and N2O@C–B4N10_NC. Furthermore, the reported results of NMR spectroscopy have exhibited that the yield of electron accepting for doping atoms on the X–B4N10_NC through gas molecules adsorption can be ordered as Si > Al > C. Based on the results of (∆G°ads) amounts in this research, the maximum efficiency of Al, C, and Si atoms doping of B5N10_NC for gas molecules adsorption depends on the covalent bond between NO, NO2, N2O molecules and X–B4N10_NC as a potent sensor for air pollution elimination. [ABSTRACT FROM AUTHOR]

This study assesses the optical and electroconductive properties of oligomers derived from the thiazolo[5,4-d]thiazole compound consisting of 4, 6, 8, 10, and 20 units, respectively, by applying the density functional theory (DFT) and the time-dependent density functional theory (TD-DFT). Band gap (Eg), electron affinity (VAE), ionization energy (VIP), chemical hardness, and optical properties such as emission spectrum and force oscillators are calculated. The predicted emission spectra show that the oligomer's emission is recorded with high intensity within the green visible light region of the electromagnetic spectrum. It is concluded that thiazolo[5,4-d]thiazole oligomers are good candidates as charge transport material and as emitting material when designing organic light-emitting diodes (OLED) since they show appropriate emission properties, electrical conduction, and freight transport. [ABSTRACT FROM AUTHOR]

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Copyright of Revista de la Sociedad Química del Perú is the property of Sociedad Quimica del Peru and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

In the current study were development calculations based on Density Functional Theory (DFT) with the B3PW91/LANL2DZ approach for optimizing both monometallic and bimetallic systems: Au9, Au8Pd, Au8Pt, AuPd8, AuPt8, Pd9 y Pt9. Such materials were theoretically tested as catalyst for the oxidation of carbon monoxide (CO) and the most favorable system for its further adsorption was determined. The substitution of Pt and Pd by Au atoms in the nonamers generated a change in the tridimensional structure of the system. The global reactivity analysis showed that the most reactive cluster is Pt9 followed by AuPt8. On the other hand, the Fukui indexes identified the most susceptible sites for a nucleophilic attack of both clusters. The CO adsorption generated an oxidation cascade which liberated ~4.5 eV, indicating that the reaction is highly exothermic and exergonic. Both AuPt8 and Pt9 showed the lowest values of activation energy in the determining step of the mechanism. In general, the substitution of a Pt (Pd) atom by an Au atom does not affect the reactivity of the nonamers and then it is inferred that the AuPd8 cluster could be a promissory catalyst in the CO oxidation. [ABSTRACT FROM AUTHOR]