Related papers: Computational study of boron nitride nanotube synt…
The present study investigates the effect of different reaction times on the crystallinity, surface morphology and size of iron oxide nanoparticles. In this synthetic system, aqueous iron (III) nitrate (Fe(NO$_3$)$_3\cdot9$H$_2$O)…
Defect engineering enables hexagonal boron nitride (h-BN) to act as a platform for stabilizing isolated metal atoms, yet systematic identification of catalytically viable motifs remains limited. Here, density functional theory is used to…
The growth of iron-containing nanostructures in the process of focused electron beam-induced deposition (FEBID) of Fe(CO)$_5$ is studied by means of atomistic irradiation-driven molecular dynamics (IDMD) simulations. The geometrical…
One-dimensional (1D) materials have attracted significant research interest due to their unique quantum confinement effects and edge-related properties. Atomically thin 1D nanoribbon is particularly interesting because it is a valuable…
Supported metal nanoparticle (NP) catalysts are vital for the sustainable production of chemicals, but their design and implementation are limited by the ability to identify and characterize their structures and atomic sites that are…
We report on the measurement of the effective radial modulus of multiwalled Boron Nitride nanotubes with external radii in the range 3.7 to 36 nm and number of layers in between 5 and 48. These Boron Nitride nanotubes are radially much…
The unique optoelectronic properties of black phosphorus (BP) have triggered great interest in its applications in areas not fulfilled by other layered materials (LMs). However, its poor stability (fast degradation, i.e. <<1 h for…
Catalysis, particularly heterogeneous catalysis, is crucial in the chemical industry and energy storage. Approximately 80% of all chemical products produced by heterogeneous catalysis are produced by solid catalysts, which are essential for…
The accumulation of boron within the porous nickel ferrite (NiFe2O4, NFO) deposited on fuel rods is a major technological problem with important safety and economical implications. In this work the electronic structure of nickel ferrite is…
Single-layer $\it{h}$-BN is known to have edges with unique magnetism, however, in the commonly fabricated multilayer $\text{AA}^{\prime}$-$\it{h}$-BN, edge relaxations occur that create interlayer bonds and eliminate the unpaired electrons…
Hexagonal boron nitride has already been proven to serve as a decent substrate for high quality epitaxial growth of several 2D materials, such as graphene, MoSe$_{\tiny{\textrm{2}}}$, MoS$_{\tiny{\textrm{2}}}$ or WSe$_{\tiny{\textrm{2}}}$.…
The electronic properties of boron-nitride nanoribbons (BNNRs) doped with a line of carbon atoms are investigated by using density functional calculations. Three different configurations are possible: the carbon atoms may replace a line of…
Boron nitride is a promising material for nanotechnology applications due to its two-dimensional graphene-like, insulating, and highly-resistant structure. Recently it has received a lot of attention as a substrate to grow and isolate…
In this paper, structural and electronic properties and stability of (10, 0) born nitride nanotube (BNNT) are considered within density functional theory by doping group IV elements of the periodic table. The HOMO-LUMO gap has been strongly…
Substitutions of the zirconium and tin ions along with the indium-niobium and iron-niobium complexes for titanium in the barium modified NBT solid solutions impact the formation of phases in the process of the solid state synthesis and the…
Molecular dynamics simulations based on the adaptive intermolecular reactive empirical bond order (AIREBO) were performed to probe hydrostatic pressure induced collapse of single-walled and double-walled carbon nanotubes. It was unveiled…
We have developed a thermodynamic model of the catalytic growth of multiwall carbon nanotubes from hydrocarbon precursors at elevated temperature. Using this model we have computed the heat distribution, and carbon concentration in the…
Low-dose nitrogen implantation induces in TiO2 nanotubes a co-catalytic activity for photocatalytic H2-evolution. The use of an ion implantation process leads to a N-implanted zone only at the top part of the tubes. The coupling of this top…
This study explores the properties of nanopowders synthesized under high-temperature, non-equilibrium conditions in a high-flux optical furnace in a nitrogen flow. Boron powders served as the starting material, and the intense thermal…
The stabilization of carbon nanotubes via the filling with inner tubes is demonstrated by probing the optical transitions in double-walled carbon nanotube bundles under hydrostatic pressure with optical spectroscopy. Double-walled carbon…