Materials Literature
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The translational and rotational diffusion of a series of gold nanorods with low aspect ratios was investigated by dynamic light scattering (DLS). It is shown that the translational and rotational diffusion coefficients can be determined because the particle shape causes an anisotropy of the polarizability. This gives…
We report a highly effective growth of vertically aligned ZnO one-dimensional (1D) nanostructures on conducting alloy substrate (Fe−Co−Ni) in mild solutions ( T ≤ 70 °C) in the absence of any seeds, catalysts, and surfactants. The growth conditions such as NH 3 ·H 2 O concentration, temperature, and nature of the subs…
The effect of a weak uniform magnetic field on the electronic structure of slightly deformed fullerene molecules is studied within the continuum field-theory model. It is shown that fine structure of the electronic energy spectrum is very sensitive to the orientation of the magnetic field. In particular, we found that…
The van der Waals dispersion coefficients of a set of polycyclic aromatic hydrocarbons, ranging in size from the single-cycle benzene to circumovalene (C66H20), are calculated with a real-time propagation approach to time-dependent density functional theory (TDDFT). In the non-retarded regime, the Casimir-Polder integ…
Elastically anisotropic, physically based, length-scale- and rate-dependent crystal plasticity finite element investigations of a model hcp polycrystal are presented and a systematic study was carried out on the effects of combinations of crystallographic orientations on local, grain-level stresses and accumulated sli…
We demonstrate theoretically that quantum dots in bilayers of graphene can be realized. A position-dependent doping breaks the equivalence between the upper and lower layer and lifts the degeneracy of the positive and negative momentum states of the dot. Numerical results show the simultaneous presence of electron and…
We present a first-principles study of the atomic hydrogen adsorption onto the Be(10\={1}0) thin film. There are two types of Be(10\={1}0) surfaces according to the interlayer spacing between the surface and its nearest-neighbor layer. We show that the H adsorption features on these two kinds of surfaces are remarkabl…
The physics of sliding nanofriction at high temperature near the substrate melting point $\Tmelt$ is so far unexplored. We conducted simulations of hard tips sliding on a prototype non-melting surface, NaCl(100), revealing in this regime two distinct and opposite phenomena for plowing and for grazing friction. We foun…
We have carried out first-principles calculations of Be(0001) thin films to study the oscillatory quantum size effects exhibited in the surface energy, work function, and binding energy of the atomic hydrogen monolayer adsorption. The prominent enhancement of the surface density of states at the Fermi level makes Be(0…
In the present paper we generalised a phenomenological model developed in \cite{gomo:2005} for the description of magnetostructural phase transitions and related peculiarities of elastic properties in solid oxygen under high pressure and/or low (below 40 K) temperature. We show that variation of all the lattice parame…
A systematic study of the Hugoniot equation of state, phase transition, and the other thermodynamic properties including the Hugoniot temperature, the electronic and ionic heat capacities, and the Grüneisen parameter for shock-compressed BeO, is presented by calculating the total free energy. The method of calculation…
Hard graft pays off for Henry: An efficient acid–base bifunctional mesoporous catalyst was prepared by one-step post-synthesis grafting of aminoorganoalkoxysilane groups on mesoporous silica (see picture). The catalyst led to yields of over 99 % in the Henry reaction (nitroaldol condensation) of p-hydroxybenzaldehyde…
PURPOSE: This investigation compared initial and fatigue strengths of particle-abraded ceramics to those of as-polished alumina and zirconia ceramics in crown-like layer structures. MATERIALS AND METHODS: Alumina or zirconia plates bonded to polycarbonate substrates were subjected to single-cycle and multi-cycle conta…
Size matters: The core-etching reaction by free glutathione is studied for glutathionate (SG)-protected Aun(SG)m clusters with n=10–39 and m=10–24 (see picture). Only the Au25(SG)18 clusters remain unetched, whereas the Aun(SG)m clusters with n<25 and n>25 are transformed into a AuI:SG complex and stable Au25:SG, resp…
The authors constructed the finite cluster model of bamboolike carbon nitride nanotubes taking the C9N5H3 as an example. As desired, the C9N5H3 bamboolike nanotubes were prepared in a facile solvent-free system. Both x-ray photoelectron microscopy and elemental analysis give its formula of C9N5H3, while the UV-vis and…
The Patterson techniques, recently developed by the same authors for the ab initio crystal structure solution of proteins, have been applied to single and multiple anomalous diffraction (SAD and MAD) data to find the substructure of the anomalous scatterers. An automatic procedure has been applied to a large set of te…
Photoemission electron microscopy is used to study copper diffusion through a ruthenium thin film. The photoemission electron microscopy images display a large contrast between Cu and Ru due to the differences in work function, making photoemission electron microscopy an ideal methodology to study thin film diffusion…
Abstract Four liquid solvents – 1,1,1‐trichloroethane, toluene, chlorobenzene and octane – are used as model contaminants in sorption experiments in polyethylene in order to study their diffusion behavior between 40 and 70 °C and assess the plausibility of utilizing recycled plastics as safe functional barriers in foo…
Abstract In this work, we report about the relationships between the linear rheology and the microstructure of a polymer‐nanoparticle model system (i‐PP/Al 2 O 3 nanospheres). Over a critical particle volume fraction, rheological evolutions during a quasi‐quiescent thermal annealing indicate the formation of a whole‐s…
Using ab initio total energy density-functional theory calculations, we investigated the electronic, structural, and magnetic properties of manganese-doped germanium nanowires. The nanowires have been constructed along the [110] direction and the dangling bonds on the surface have been saturated by hydrogen atoms. We…