Search results for "Boron Nitride"
showing 10 items of 45 documents
First-principles calculations of point defects in inorganic nanotubes
2013
The first-principles calculations have been performed to investigate the ground-state properties of monoperiodic boron nitride (BN), TiO2, and SrTiO3 single-walled nanotubes (SW NTs) containing extrinsic point defects. The hybrid exchange–correlation functionals PBE, B3LYP, and B3PW within the framework of density functional theory (DFT) have been applied for large-scale ab initio calculations on NTs with the following substitutional impurities: AlB, PN, GaB, AsN, InB, and SbN in the BN NT, as well as CO, NO, SO, and FeTi in the TiO2 and SrTiO3 NTs, respectively. The variations in formation energies obtained for equilibrium defective nanostructures allow us to predict the most stable compos…
Optical Contrast and Raman Spectroscopy Techniques Applied to Few-Layer 2D Hexagonal Boron Nitride
2019
The successful integration of few-layer thick hexagonal boron nitride (hBN) into devices based on two-dimensional materials requires fast and non-destructive techniques to quantify their thickness. Optical contrast methods and Raman spectroscopy have been widely used to estimate the thickness of two-dimensional semiconductors and semi-metals. However, they have so far not been applied to two-dimensional insulators. In this work, we demonstrate the ability of optical contrast techniques to estimate the thickness of few-layer hBN on SiO2/Si substrates, which was also measured by atomic force microscopy. Optical contrast of hBN on SiO2/Si substrates exhibits a linear trend with the number of h…
High-Pressure Softening of the Out-of-Plane A2u(Transverse-Optic) Mode of Hexagonal Boron Nitride Induced by Dynamical Buckling
2019
We investigate the highly anisotropic behavior of the in-plane and out-of-plane infrared-active phonons of hexagonal boron nitride by means of infrared reflectivity and absorption measurements under high pressure. Infrared reflectivity spectra at normal incidence on high-quality single crystals show strict fulfillment of selection rules and an unusually long E1u[transverse-optic (TO)] phonon lifetime. Accurate values of the dielectric constants at ambient pressure ϵ0= 6.96, ϵ∞= 4.95, ϵ 0= 3.37, and ϵ∞ = 2.84 have been determined from fits to the reflectivity spectra. The out-of-plane A2u phonon reflectivity band is revealed in measurements on an inclined facet, and absorption measurements a…
Heteropolyacids supported on boron nitride and carbon nitride for catalytic and catalytic photo-assisted alcohol dehydration
2021
Keggin H3PW12O40 (PW12) and Wells-Dawson H6P2W18O60 (P2W18) heteropolyacids (HPAs) are photo(catalysts) for various acid-promoted and redox catalytic reactions. Their activity increases if they are deposited on certain supports as metal oxides or carbon materials. Although the surface area and acid-base interactions of the HPAs with supports are considered as key factors for the performance of the binary material, the role of the local structure changes in the HPAs upon their immobilization on solids must be also of primary importance, directly affecting both acidity and photoredox properties. Here, the (photo)catalytic performance of Keggin and Wells-Dawson heteropolytungstates supported o…
WEAR PERFORMANCE OF CERAMIC CUTTING-TOOL MATERIALS WHEN CUTTING STEEL
1991
Abstract Some test cycles have been carried out in continuous cutting conditions, employing cutting parameters (feed, depth of cut and cutting speed) chosen following experimental planes and suitable test fields. The wear tests have been carried out on AISI 1040 steel with cutting speeds from 5m/sec to 11m/sec. The silicon nitride, sintered carbide, cubic boron nitride and alumina reinforced with SiC whiskers inserts, have shown, at each assigned cutting parameter, poor wear resistance when cutting steel. Alumina and alumina in submicron grain, which has been toughened by ZrO2 phase transformation, and the oxide-based alumina, have been the better wear resistance. The mixed based alumina ha…
Stability of Halloysite, Imogolite, and Boron Nitride Nanotubes in Solvent Media
2018
Inorganic nanotubes are attracting the interest of many scientists and researchers, due to their excellent application potential in different fields. Among them, halloysite and imogolite, two naturally-occurring aluminosilicate mineral clays, as well as boron nitride nanotubes have gained attention for their proper shapes and features. Above all, it is important to reach highly stable dispersion in water or organic media, in order to exploit the features of this kind of nanoparticles and to expand their applications. This review is focused on the structural and morphological features, performances, and ratios of inorganic nanotubes, considering the main strategies to prepare homogeneous col…
Theoretical demonstration of the potentiality of boron nitride nanotubes to encapsulate anticancer molecule.
2015
Anticancer drug transport is now becoming an important scientific challenge since it would allow localizing the drug release near the tumor cell, avoiding secondary medical effects. We present theoretical results, based on density functional theory and molecular dynamics simulations, which demonstrate the stability of functionalized single (10,10) boron nitride nanotubes (BNNTs) filled with anticancer molecule such as carboplatin (CPT). For this functionalized system we determine the dependence of the adsorption energy on the molecule displacement near the inner BNNTs surface, together with their local morphological and electrical changes and compare the values to the adsorption energy obta…
Symmetry and Models of Double-Wall BN and TiO2 Nanotubes with Hexagonal Morphology
2011
The line symmetry groups for one-periodic (1D) nanostructures with rotohelical symmetry have been applied for symmetry analysis of double-wall boron nitride and titania nano- tubes (DW BN and TiO2 NTs) formed by rolling up the stoichiometric two-periodic (2D) slabs of hexagonal structure with the same or opposite orientation of translation and chiral vectors. We have considered the two sets of commensurate DW BN and TiO2 NTs with either armchair- or zigzag-type chiralities, i.e., (n1,n1)@(n2,n2 )o r (n1,0)@(n2,0), respectively. To establish theequilibriuminterwalldistancescorrespondingtotheminimaof energy, we have varied chiral indices n1 and n2 of the constituent single-wall (SW) nanotubes…
Photoluminescence excitation spectroscopy in boron nitride nanotubes compared to microcrystalline h‐BN and c‐BN
2005
Photoluminescence spectra and photoluminescence excitation spectra have been measured on samples of hexagonal boron nitride microcrystalline powder, cubic boron nitride single crystal, and boron nitride nanotubes (mixture of single-walled and multi-walled with some h-BN precursor). The reason for studying these 3 samples in a comparative fashion is that nanotube BN, while based on a rolled hexagonal-BN (sp2-bonded) sheet, is expected to take on more sp3 bond-character reminiscent of cubic-BN as the curvature becomes tighter. With some simplicity of statement, this study was planned to view spectroscopy of nanotube BN with respect to its two limiting cases of bond character, all measured in …
Growth of Palladium Clusters on a Boron Nitride Nanotube Support
2015
We demonstrated that the migration process of a single palladium atom on the BNNT is not highly energy demanding and can be represented as a hopping mechanism between boron and nitrogen. A model was finally found for the interpretation of the growth energetics, showing that the process is generally favoured increasing the cluster size.