Schoumcpherson0085

We report a study of the reactions of pure metal clusters Nbn- with dioxygen in the gas phase. It is found that the presence of low-concentration dioxygen reactants results in oxygen-addition products, whereas sufficient high-concentration dioxygen enables oxygen-etching reactions giving rise to molecular niobium oxides. Interestingly, in the presence of a suitable gas flow rate of an intermediate dioxygen concentration, a highly selective product Nb11O15- shows up in the mass spectra. Utilizing density functional theory (DFT) calculations, we have discussed the reactivities of Nbn- (3 ≤ n ≤ 14) clusters with oxygen, and unveiled the reasonable stability of Nb11O15- pertaining to its unique geometric structure with a D5h Nb@Nb10 core fully protected by 15 bridge-oxygen atoms. The oxygen-passivated Nb@Nb10O15- cluster exhibits a large HOMO-LUMO gap (1.46 eV) and effective multicenter bonds with remarkable superatom orbitals for all the 26 valence electrons of the Nb@Nb10 core corresponding to well-staggered energy levels. We illustrate the superatomic features in the Nb@Nb10 metallic core for which the adaptive natural density partitioning (AdNDP) analysis unveils thirteen 11c-2e bonds. Among them, one of the 11c-2e bonds accounts for the superatomic S orbital, three bonds correspond to superatomic P orbitals, another five display vivid D orbital characteristics, and the remaining four 11c-2e bonds are assigned to F orbital features. In addition, the net atomic charge of the center Nb atom is as high as -0.804 |e| rendering core-shell electrostatic interactions and the shielding effect of the Nb10O15 shell.The essential role of boronic esters in controlling both the direction and selectivity of chemical reactions as well as their significant function in catalytic activity have been demonstrated for industrially important processes. The specific interaction analyses of the monosaccharide GlcNH2 with boric acid are of interest since monosaccharides serve as model systems for the more sophisticated carbohydrate molecules. The interaction of GlcNH2 with boric acid was systematically investigated by numerous NMR techniques. A 1  1 chelate boron complex coordinated at the cis-1,2 position of GlcNH2 was identified as the major species in DMSO-d6 solution via1H and 13C INEPT DOSY NMR spectroscopy. This specific boron nitrogen coordination mechanism was further supported by the 1H-15N HSQC spectra. Variations in the spin-lattice relaxation times (T1) of the 13C1 nucleus also provided quantitative data regarding this non-covalent interactions. Furosemide supplier This is an application of 1H, 13C INEPT DOSY, 1H-15N HSQC, and relaxation methods to study such aggregations in solutions. These methods have potential applications in the characterization of reactive intermediates in biomass conversions.Through a series of post synthetic modification methods applied to the 100% trans ethenylene-bridged Periodic Mesoporous Organosilica (ePMO), the lanthanide-functionalized hybrid nanomaterial ePMO@Eu_PA (PA = picolinic acid) has been prepared. The pristine and lanthanide-grafted ePMO materials were characterized by powder X-ray diffraction, DRIFTs, TGA, N2 sorption, SEM and TEM. The selected PA ligand could effectively sensitize the Eu3+ ion, leading to the characteristic luminescence of Eu3+ in ePMO@Eu_PA. The luminescence properties of the ePMO@Eu_PA were studied in detail in the solid state and after dispersing in water. The material was investigated for the use as ion sensor and showed a selective monitoring of Fe3+, Co2+ and Cu2+ ions with luminescence quenching. In addition, the material showed a linear relationship between the luminescence intensity and the pH value in the pH range from 7.7 to 10.2. These findings demonstrate that ePMO@Eu_PA possesses potential practical applications in ion sensing as well as in pH sensing.The effects of small organic molecule (SOM) adsorption with benzene (C6H6), hexafluorobenzene (C6F6), and p-difluorobenzene (C6H4F2) on the electronic properties of stanene under external electric fields are investigated through first-principles calculations. Different adsorption sites and molecular orientations are considered to determine the most stable configurations of small organic molecule (SOM) adsorption on the surface of stanene. The results show that the internal electric field caused by the adsorption of small organic molecules destroys the symmetry of the two sublattices of stanene in C6H6/stanene, C6F6/stanene and C6H4F2/stanene systems with the most stable configurations, opening the band gaps of stanene with 39.5, 18.9 and 14.5 meV, respectively. Under an external electric field, a wide range of linearly tunable and sizable direct band gaps (31.6-420.1 meV for the C6H6/stanene system, 14.8-587.2 meV for the C6F6/stanene system and 14.5-490.2 meV for the C6H4F2/stanene system) are merely determined by the strength of the composite electric field despite its direction. The mechanism of charge transfer between stanene and organic molecules under an external electric field can be revealed using an equivalent capacitor model to explain the tunable charge transfer. More importantly, the high carrier mobility of the stable SOM/stanene systems under an external electric field is largely retained due to the weak interactions at the interface. These results indicate that the electronic properties of stanene can be effectively modulated by the surface adsorption of organic molecules under an external electric field, providing effective and reversible routes to enhance the performance of stanene for novel electronic devices in the future.The structure, mobility and memristor properties of tetragonal CH3NH3PbBr3 single crystals (T-MAPbBr3 SC) are rarely reported. In this study, we synthesized T-MAPbBr3 SC with the P4/mmm (123) space group by the growing, dropping and growing (GDG) crystal seed method. A CH3NH3+ cation is a disordered state in T-MAPbBr3 SC. The mobility values of T-MAPbBr3 SC under light and dark conditions are 464.28 and -1685.3 cm2 V-1 s-1, respectively. The carrier types under light and dark conditions are holes and electrons, respectively. The memristor based on T-MAPbBr3 SC has a wide and low operating voltage window (0-0.9 V). The high and low resistances of the memristor based on T-MAPbBr3 SC achieve values of 41 and 0.35 GΩ, respectively. The values of high and low resistances are relatively stable for 100 cycles. Thus, the memristor device based on T-MAPbBr3 SC has good applications in the field of memristors.