Curvature effect on the electronic properties of BN nanoribbons

Density functional theory calculations have been used to investigate the rolling process of armchair boron nitride nanoribbons (n-ABNNRs, n?=?6,?8,?10,?12,?14,?16) to form (n,?0) zigzag boron nitrogen nanotubes (ZBNNTs, n?=?3–8). Results showed that by rolling (increasing the curvature) energy gap decreases and the difference between the initial and final states increases dramatically with decreasing the ribbon width. It was found that ZBNNTs have direct band gaps and the gap increases by diameter, while ABNNRs have direct band gaps which oscillate with the ribbon width.     

On the nucleation of cementite on bainitic ferrite–austenite interphase boundaries

Among all possible variants of the Isaichev orientation relationship between cementite and ferrite, a single major cementite variant has been observed to appear in bainite. Interphase boundary nucleation of cementite on ferrite–austenite semi-coherent interfaces is considered a plausible reason for this observation. With the aid of known crystallographic relations and habit planes of the ferrite–cementite, ferrite–austenite and austenite–cementite phases, a model for cementite nucleation has been proposed. The interphase-boundary nucleus is assumed to form on a semi-coherent ferrite–austenite interface and to possess ferrite–cementite and austenite–cementite habits as two main facets of the nucleus. It is shown that interphase cementite nucleation will be viable if the energies of all facets of the nucleus are in the semi-coherent range.     

Comparison of Trap‐state Distribution and Carrier Transport in Nanotubular and Nanoparticulate TiO2 Electrodes for Dye‐Sensitized Solar Cells

Dye‐sensitized solar cells (DSCs) with nanotubular TiO₂ electrodes of varying thicknesses are compared to DSCs based on conventional nanoparticulate electrodes. Despite the higher degree of order in one‐dimensional nanotubular electrodes, electron transport times and diffusion coefficients, determined under short‐circuit conditions, are comparable to those of nanoparticulate electrodes. The quasi‐Fermi level, however, is much lower in the nanotubes, suggesting a lower concentration of conduction band electrons. This provides evidence for a much higher diffusion coefficient for conduction band electrons in nanotubes than in nanoparticulate films. The electron lifetime and the diffusion length are significantly longer in nanotubular TiO₂ electrodes than in nanoparticulate films. Nanotubular electrodes have a trap distribution that differs significantly from nanoparticulate electrodes; they possess relatively deeper traps and have a characteristic energy of the exponential distribution that is more than two times that of nanoparticulate electrodes.     

An efficient FeCl3/SiO2 NPs as a reusable heterogeneous catalyzed five-component reactions of tetrahydropyridines under mild conditions

A convenient, simple, and multicomponent coupling strategy has been developed for the synthesis of highly functionalized tetrahydropyridines using FeCl₃/SiO₂ NPs as catalyst. This method demonstrated five-component coupling reactions of 1,3-dicarbonyl compounds, aromatic aldehydes and amines without an inert atmosphere. Atom economy, good yields, environmentally benign, and mild reaction conditions are some of the important features of this protocol. Notably, this catalyst could be recycled and reused for several times without noticeably decreasing the catalytic activity.     

Palladium‐anchored multidentate SBA‐15/di‐urea nanoreactor: A highly active catalyst for Suzuki coupling reaction

Modification of mesoporous silica was carried out by reaction of SBA‐15 with di‐urea‐based ligand. Next, with the help of this ligand, palladium ions were anchored within the multidentate SBA‐15/di‐urea pore channels with high dispersion. The SBA‐15/di‐urea/Pd catalyst was characterized using various techniques. Theoretical calculations indicated that each palladium ion was strongly interacted with one nitrogen and two oxygen atoms from the multidentate di‐urea ligand located in SBA‐15 channels and these interactions remained during the catalytic cycle. These results are in good agreement with those of hot filtration test: the palladium ions have very high stability against leaching from the SBA‐15/di‐urea support. The catalytic performance of SBA‐15/di‐urea/Pd nanostructure was examined for the Suzuki coupling reaction of phenylboronic acid and electronically diverse aryl halides under mild conditions with a minimal amount of Pd (0.26 mol%). Compared to previous reports, this protocol afforded some advantages such as short reaction times, high yields of products, catalyst stability without leaching, easy catalyst recovery and preservation of catalytic activity for at least six successive runs.     

Fabrication of gas ionization sensor based on titanium oxide nanotube arrays

Gas sensors have been fabricated based on field ionization from titanium oxide nanotubes grown on titanium foil. Ordered nanaotube arrays of titanium oxides were grown by the anodization method. We measured breakdown voltages and discharge currents of the device for various gases. Our gas ionization sensors (GIS) presented good sensitivity, selectivity, and short response time. The GISs based on TiO₂ nanotube arrays showed lower breakdown voltage, higher discharge current, and good selectivity. An excellent response observed for Ar compared to other gases. Besides, by introducing 2 % CO and 4 % H₂ to N₂ flow gas, the amount of breakdown voltage shifts about 20 and 70 volts to the lower values, respectively. The GIS works at room temperature and has the ability of detect inert gases with high stability and good linearity. Besides, short response time of about 1 second for the GISs based on TiO₂ nanotube arrays makes them excellent for gas sensing applications. Sharp edges of the nanotubes, through enhancing the applied electric field, reduce operating voltage to the reasonable values and power consumption.     

Non-equilibrium STLS approach to transport properties of single impurity Anderson model

In this work, using the non-equilibrium Keldysh formalism, we study the effects of the electron–electron interaction and the electron-spin correlation on the non-equilibrium Kondo effect and the transport properties of the symmetric single impurity Anderson model (SIAM) at zero temperature by generalizing the self-consistent method of Singwi, Tosi, Land, and Sjolander (STLS) for a single-band tight-binding model with Hubbard type interaction to out of equilibrium steady-states. We at first determine in a self-consistent manner the non-equilibrium spin correlation function, the effective Hubbard interaction, and the double-occupancy at the impurity site. Then, using the non-equilibrium STLS spin polarization function in the non-equilibrium formalism of the iterative perturbation theory (IPT) of Yosida and Yamada, and Horvatic and Zlatic, we compute the spectral density, the current–voltage characteristics and the differential conductance as functions of the applied bias and the strength of on-site Hubbard interaction. We compare our spectral densities at zero bias with the results of numerical renormalization group (NRG) and depict the effects of the electron–electron interaction and electron-spin correlation at the impurity site on the aforementioned properties by comparing our numerical result with the order U²$U^2$ IPT. Finally, we show that the obtained numerical results on the differential conductance have a quadratic universal scaling behavior and the resulting Kondo temperature shows an exponential behavior.     

Factorizations in numerical semigroup algebras

We study a numerical semigroup ring as an algebra over another numerical semigroup ring. The complete intersection property of numerical semigroup algebras is investigated using factorizations of monomials into minimal ones. The goal is to study whether a flat rectangular algebra is a complete intersection. Along this direction, special types of algebras generated by few monomials are worked out in detail.     

Pseudo five-component process for the synthesis of functionalized tricarboxamides using CuI nanoparticles as reusable catalyst

An efficient and multicomponent method has been developed for the synthesis of functionalized tricarboxamides at room temperature using CuI nanoparticles as catalyst. This method involved fivecomponent coupling reactions of Meldrum's acid, isocyanides with aromatic aldehydes and amines at room temperature. Atom economy, wide range of products, excellent yields in short time and mild reaction conditions are some of the important features of this protocol. Notably, this catalyst could be recycled and reused for several times without significantly decreasing the catalytic activity.     

Synthesis of Fulvene Vinyl Ethers by Gold Catalysis

Gold-catalyzed cyclization of 1,5-diynes with ketones as reagents and solvent provides diversely substituted vinyl ethers under mild conditions. The regioselectivity of such gold-catalyzed cyclizations is usually controlled by the scaffold of the diyne. Herein, we report the first solvent-controlled switching of regioselectivity from a 6-endo-dig- to 5-endo-dig-cyclization in these transformations, providing fulvene derivatives. With respect to the functional-group tolerance, aryl fluorides, chlorides, bromides, and ethers are tolerated. Furthermore, the mechanism and selectivity are put to scrutiny by experimental studies and a thermodynamic analysis of the product. Additionally, 6-(vinyloxy)fulvenes are a hitherto unknown class of compounds. Their reactivity is briefly evaluated, to give insights into their potential applications.