Search results for "boron"
showing 10 items of 352 documents
Orthorhombic boron oxide under pressure: in situ study by X-ray diffraction and Raman scattering
2016
High-pressure phase of boron oxide, orthorhombic \b{eta}-B2O3, has been studied in situ by synchrotron X-ray diffraction to 22 GPa and Raman scattering to 46 GPa at room temperature. The bulk modulus of \b{eta}-B2O3 has been found to be 169(3) GPa that is in good agreement with our ab initio calculations. Raman and IR spectra of \b{eta}-B2O3 have been measured at ambient pressure, all experimentally observed bands have been attributed to the theoretically calculated ones, and the mode assignment has been performed. Based on the data on Raman shift as a function of pressure, combined with equation-of-state data, the Gr\"uneisen parameters of all experimentally observed Raman bands have been …
Two-dimensional hydrogenated buckled gallium arsenide: an ab initio study
2020
First-principles calculations have been carried out to investigate the stability, structural and electronic properties of two-dimensional (2D) hydrogenated GaAs with three possible geometries: chair, zigzag-line and boat configurations. The effect of van der Waals interactions on 2D H-GaAs systems has also been studied. These configurations were found to be energetic and dynamic stable, as well as having a semiconducting character. Although 2D GaAs adsorbed with H tends to form a zigzag-line configuration, the energy differences between chair, zigzag-line and boat are very small which implies the metastability of the system. Chair and boat configurations display a [Formula: see text]-[Formu…
Novel 2D boron nitride with optimal direct band gap: A theoretical prediction
2022
Abstract A novel structurally stable 2D-boron nitride material, namely di-BN, is predicted by means of the first-principles simulations. This monolayer BN system is composed of the azo (N-N) and diboron (B-B) groups. Its in-plane stiffness is close to the monolayer h-BN. Usually, the boron nitride materials are semiconductors with large band gaps. However, the monolayer di-BN possesses a moderate direct band gap of 1.622 eV obtained from our HSE06 calculation. Although the GW correction enlarges the band gap to 2.446 eV, this value is still in the range of the visible light. The detailed investigation of its band arrangement reveals that this material is able to product hydrogen molecules i…
11B-MAS NMR approach to the boron adsorption mechanism on a glucose-functionalised mesoporous silica matrix
2018
[EN] Boron chemistry has raised much interest because, despite the difference between necessities and toxicity being very narrow, it is still widely used in industrial processes. In a previous work we reported an adsorbent for boron extraction from water by the functionalisation of a UVM-7 mesoporous silica matrix with gluconamide moieties. The ability of this material to adsorb boron is based on its well-known affinity for coordinating the cis-diols present in attached saccharide. Although much research on the formation of boron esters with sugars and sugar derivatives in solution has been done, very few reports have dealt with the adsorption mechanism of boron onto functionalised material…
Validation of a method for the determination of boron in ceramic materials by X-ray fluorescence spectrometry
2000
Abstract A method is proposed for boron determination in ceramic materials, boracic raw materials and ceramics frits of different compositions by wavelength dispersive X-ray fluorescence technique. The instrumental conditions were studied and the sample preparation procedures were optimized. The reference method used was the potentiometric titration of mannitol–boric complex acid and the technique was optimized for the determination of B 2 O 3 in each of the materials used. The samples for XRF determination were obtained as pellets and as glass discs. For the pellets different binders were studied, such as mannitol and cellullose for the samples of raw materials, and polyvinylpirrolidone an…
Solvent features of cluster single-wall C, BC2N and BN nanotubes, cones and horns
2013
Graphical abstractDisplay Omitted Highlights? It is discussed single-wall carbon, BC2N and BN nanocones in organic solvents in cluster form. ? Theory is developed based on a cluster bundlet model describing distribution function by size. ? There is explanation in which (BC2N/BN-)SWNC free energy is combined from two components. ? Bundlet model enables describing the distribution function of (BC2N/BN-)SWNC clusters by size. ? From purely geometrical differences, bundlet and droplet models predict different behaviours. It is discussed the existence of single-wall carbon nanocones (SWNCs), especially nanohorns (SWNHs), and BC2N/boron nitride (BN) analogues in organic solvents in cluster form; …
Enhancement of calcium copper titanium oxide photoelectrochemical performance using boron nitride nanosheets
2020
International audience; Photoelectrochemical water splitting under visible light has attracted attention for renewable hydrogen production. Despite prevalent investigations, many challenges still hindered an efficient energy conversion, such as enhancing the reaction efficiency in visible light. Thus controlling the photoelectrode materials is an essential step in designing new materials for water splitting. CaCu3Ti4O12 (CCTO) has received great attention as photocatalyst under solar light due to its combined band gap as result of the presence in its structure of TiO2 active in UV light and CuO active under visible light. In this work, a cubic CCTO with different amount of exfoliated hexago…
Elastic, electronic and optical properties of boron- and nitrogen-doped 4,12,4-graphyne nanosheet
2020
Abstract The effects of boron (B) and nitrogen (N) dopants on 4,12,4-graphyne have been systematically investigated with density functional theory (DFT) calculations. The charge density analysis reveals that the N dopant at the sp-site destroys the acetylenic linkage in 4,12,4-graphyne, but instead tends to form a polar bond. The B- and N-doped 4,12,4-graphyne systems exhibit p- and n- semiconductor characters, respectively. Some obvious spin splitting polarizations can be observed in their band structures and DOS. Moreover, there is a giant difference in effective masses between electrons and electron holes, especially for B-doped 4,12,4-graphyne at C5 site. The directional electron and el…
High-Mobility, Wet-Transferred Graphene Grown by Chemical Vapor Deposition
2019
We report high room-temperature mobility in single layer graphene grown by Chemical Vapor Deposition (CVD) after wet transfer on SiO$_2$ and hexagonal boron nitride (hBN) encapsulation. By removing contaminations trapped at the interfaces between single-crystal graphene and hBN, we achieve mobilities up to$\sim70000cm^2 V^{-1} s^{-1}$ at room temperature and$\sim120000cm^2 V^{-1} s^{-1}$ at 9K. These are over twice those of previous wet transferred graphene and comparable to samples prepared by dry transfer. We also investigate the combined approach of thermal annealing and encapsulation in polycrystalline graphene, achieving room temperature mobilities$\sim30000 cm^2 V^{-1} s^{-1}$. These …
Polycyclic aromatic chains on metals and insulating layers by repetitive [3+2] cycloadditions
2020
The vast potential of organic materials for electronic, optoelectronic and spintronic devices entails substantial interest in the fabrication of π-conjugated systems with tailored functionality directly at insulating interfaces. On-surface fabrication of such materials on non-metal surfaces remains to be demonstrated with high yield and selectivity. Here we present the synthesis of polyaromatic chains on metallic substrates, insulating layers, and in the solid state. Scanning probe microscopy shows the formation of azaullazine repeating units on Au(111), Ag(111), and h-BN/Cu(111), stemming from intermolecular homo-coupling via cycloaddition reactions of CN-substituted polycyclic aromatic az…