Materials Literature
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A recently developed method of nanoclusters growth in a pulsed plasma is studied by means of molecular dynamics. A model that allows one to consider high-energy charged particles in classical molecular dynamics is suggested, and applied for studies of single impact events in nanoclusters growth. In particular, we prov…
Na2IrO3 is an intriguing material for which spin-orbit coupling plays a key role. Theoretical predictions, so far unverified, have been made that the surface of Na2IrO3 should exhibit a clear signature of the quantum spin Hall effect. We studied the surface of Na2IrO3 using scanning tunneling microscopy and density-fu…
Pt-Al and Pt-Y-Al thin film electrodes on yttria-stabilised zirconia electrolytes were prepared by dealloying of co-sputtered Pt-Al or Pt-Y-Al films. The selective dissolution of Al from the Pt-alloy compound causes the formation of a highly porous nanowire network with a mean branch thickness below 25 nm and a pore i…
We investigate the sign problem for full configuration interaction quantum Monte Carlo (FCIQMC), a stochastic algorithm for finding the ground state solution of the Schrödinger equation with substantially reduced computational cost compared with exact diagonalisation. We find $k$-space Hubbard models for which the sol…
A possible mechanism for the resistive switching observed experimentally in Fe/MgO/V/Fe junctions is presented. Ab initio total energy calculations within the local density approximation and pseudopotential theory shows that by moving the oxygen ions across the MgO/V interface one obtains a metastable state. It is arg…
Defect microstructures formed in ion-irradiated metals, for example iron or tungsten, often exhibit patterns of spatially ordered nano-scale dislocation loops. We show that such ordered dislocation loop structures may form spontaneously as a result of Brownian motion of loops, biased by the angular-dependent elastic i…
Ripple formation driven by Ehrlich-Schwoebel barrier is evidenced for normal incidence 30 eV Ar+ bombardment of GaAs (001) surface at elevated target temperature. The pattern follows the symmetry of the bombarded crystal surface. The results can be described by a non-linear continuum equation based on biased diffusion…
Polarized absorption spectra of single-crystal Nd0.5Gd0.5Fe3(BO3)4 were studied in the region of transition 4I9/2-(4G5/2+2G7/2) in Nd3+ ion as a function of temperature (2-34 K) and magnetic field (0-65 kOe). Spectra of natural circular dichroism were measured in the range of 5-40 K. It was found out that the local ma…
Cancer development due to fiber-like straight type of multi-walled carbon nanotubes (MWCNTs) has raised concerns for human safety because of its shape similar to asbestos. To set concentrations of MWCNT for a rat carcinogenicity study, we conducted a 13-week whole body inhalation study. F344 male and female rats, 6-we…
Despite its simple chemical constitution and unparalleled technological importance, the phase-change material germanium telluride (GeTe) still poses fundamental questions. In particular, the bonding mechanisms in amorphous GeTe have remained elusive to date, owing to the lack of suitable bond-analysis tools. Herein, w…
Controllable synthesis of macroscopically uniform, high-quality monolayer MoS2 is crucial for harnessing its great potential in optoelectronics, electrocatalysis, and energy storage. To date, triangular MoS2 single crystals or their polycrystalline aggregates have been synthesized on insulating substrates of SiO2/Si,…
The potential application of carbon nanomaterials in biology and medicine increases the necessity to understand the nature of their interactions with living organisms and the environment. The primary forces of interaction at the nano-bio interface are mostly noncovalent in nature. Quantifying such interactions and ide…
Gold based structures such as nanoparticles (NPs) and nanowires (NWs) have widely been used as building blocks for sensing devices in chemistry and biochemistry fields because of their unusual optical, electrical and mechanical properties. This article gives a detailed review of the new properties and fabrication meth…
We provide a comprehensive review of the role of β-hydroxybutyrate (β-OHB), its linear polymer poly-β-hydroxybutyrate (PHB), and inorganic polyphosphate (polyP) in mammalian health and disease. β-OHB is a metabolic intermediate that constitutes 70% of ketone bodies produced during ketosis. Although ketosis has been ge…
Photosensitizers (PSs) are light‐sensitive molecules that are highly hydrophobic, which poses a challenge to their use for targeted photodynamic therapy. Hence, considerable efforts have been made to develop carriers for the delivery of PSs. Herein, a novel design is described of highly biocompatible, fluorescent, fol…
Periodic mesoporous organosilica nanorods and nanospheres are synthesized from 1,4-bis(triethoxysilyl)ethylene and bis(3-ethoxysilylpropyl)disulfide. The nanosystems present the long-range order of the hexagonal nanostructure. They are degraded in simulated physiological conditions. The loading and release of doxorubi…
Glutathione-protected gold clusters exhibit size-dependent excited state and electron transfer properties. Larger-size clusters (e.g., Au25GSH18) with core-metal atoms display rapid (<1 ps) as well as slower relaxation (~200 ns) while homoleptic clusters (e.g., Au(10-12)GSH(10-12)) exhibit only slower relaxation. Thes…
Poly(lactic acid) (PLA) can be synthesized from renewable bio-derived monomers and, as such, it is an alternative to conventional petroleum-based polymers. Since PLA is a relatively new polymer, much effort has been directed toward its development in order to make it an acceptable and effective option to the more trad…
In this work we present theoretical calculations and analysis of the vibronic structure of the spin-triplet optical transition in diamond nitrogen-vacancy (NV) centres. The electronic structure of the defect is described using accurate first-principles methods based on hybrid functionals. We devise a computational met…
Crystalline mesoporous cobalt oxides with improved catalytic activity in CO oxidation were synthesized using an inverse surfactant micelle method. The prepared materials are monodispersed nanoparticle aggregates, and the mesopores are formed by connected intraparticle voids. Powder X-ray diffraction (PXRD), N 2 sorpti…