Materials Literature
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With a sting in its tail: An enantiopure neodymium complex (see scheme) acts as an efficient single-site initiator for the controlled ring-opening polymerization of rac-lactide, forming isotactic polyester. The heteroscorpionate complex was characterized spectroscopically and by X-ray diffraction.
We treat the problem of diffusion of solute atoms around screw dislocations. In particular, we express and solve the diffusion equation, in radial symmetry, in an elastic field of a screw dislocation subject to the flux conservation boundary condition at the interface of a new phase. We consider an incoherent second-p…
Ternary direct semiconductor CuInSe 2 quantum dots (QDs) with average particle sizes ranging from 1.2 to 5.6 nm have been synthesized by a colloidal route using commercially available materials. The size-dependent optical band gap and photoluminescence (PL) band shift due to the quantum size effect were successfully o…
Analytical solutions of the edge states were obtained for the (N, 0) type carbon nanotubes with distorted ending bonds. It was found that the edge states are mixed via the distortion. The total energies for N=5 and N>=7 are lower in the asymmetric configurations of ending bonds than those having axial rotation symmetr…
Intelligent self-assembly of nanobuilding blocks during the formation of Ni(OH)(2) single crystals with concave polyhedron structure was studied. The nickel hydroxide nanoplates pile up together with the aid of hydrazine molecules and grow along the [001] direction to form the brand-new geometry of concave polyhedrons…
Amphiphilic donor-acceptor meso-ethynyl porphyrins with polar pyridinium electron-acceptor head groups and hydrophobic dialkyl-aniline electron donors have high molecular hyperpolarizabilities (as measured by hyper-Rayleigh scattering) and high affinities for biological membranes. When bound to water droplets in dodec…
The clinical need for both three-dimensional (3D) soft tissue replacements and in vitro adipose tissue models continues to grow. In this study, we evaluated structural and functional characteristics of an in vitro 3D coculture model of vascularized adipose tissue. Tomato red-infected human adipose tissue-derived mesen…
Well-dispersed Fe3O4 nanocrystals were synthesized by a simple hydrothermal method. The as-synthesized products were characterized by field emission scanning electron microscopy, transmission electron microscopy, selected area electron diffraction, x-ray diffraction, vibrating sample magnetometer and vector network an…
Chiral diaminophenoxy proligands, H(NN R′ O R ), where R = t -Bu, H and R′ = Me, H, have been developed and their respective zinc ethyl complexes, (NN R′ O R )ZnEt, 3a (R = t -Bu, R′ = Me), 3b (R = H, R′ = Me), 3c (R = t -Bu, R′ = H), have been synthesized. The reactivity of 3a with alcohols was explored in detail and…
We discuss two problems which are particularly challenging for approximations in time-dependent density functional theory (TDDFT) to capture: momentum-distributions in ionization processes, and memory-dependence in real-time dynamics. We propose an extension of TDDFT to phase-space densities, discuss some formal aspec…
A review of our investigations on single crystals of LnFeAsO1-xFx (Ln=La, Pr, Nd, Sm, Gd) and Ba1-xRbxFe2As2 is presented. A high pressure technique has been applied for the growth of LnFeAsO1-xFx crystals, while Ba1-xRbxFe2As2 crystals were grown using quartz ampoule method. Single crystals were used for electrical t…
The surface stabilized MnO(100)-like monolayer, characterised by a regular c(4x2) distribution of Mn vacancies, is studied by hybrid functionals and discussed in the light of available scanning tunneling microscopy and high-resolution electron energy loss spectroscopy data. We show that the use of hybrid functionals i…
The Earth's core consists of a solid ball with a radius of 1221 Km, surrounded by a liquid shell which extends up to 3480 Km from the centre of the planet, roughly half way towards the surface (the mean radius of the Earth is 6373 km). The main constituent of the core is iron, and therefore the melting temperature of…
We present a systematic performance analysis of first-principles basin-hopping (BH) runs, with the target to identify all low-energy isomers of small Si and Cu clusters described within density-functional theory. As representative and widely employed move classes we focus on single-particle and collective moves, in wh…
Our ab initio calculations of CO adsorption energies on low-Miller-index [(111) and (100)], stepped (211), and kinked (532) gold surfaces show a strong dependence on local coordination with a reduction in Au atom coordination leading to higher binding energies. We find trends in adsorption energies to be similar to th…
We have studied the precursor effects of citric acid and various citrates-including triethyl citrate, tripotassium citrate, trisodium citrate and triammonium citrate-on the formation of ZnO crystals in alkaline solution. These citrate-related chemicals could be divided into three groups (group A, triethyl citrate; gro…
A novel strategy for constructing a vertical arrangement of bicontinuous donor-acceptor arrays on a semiconducting electrode has been developed. The relationship between the film structure and the photoelectrochemical properties has been elucidated as a function of the number of donor layers for the first time. The ma…
Electrically small metamaterial-based antennas are discussed from the industrial point of view using mobile phones as the application example. It appears, that despite the interesting theoretical findings, the commercial acceptability of these antennas is low. Some of the issues possibly leading to this situation are…
Using density-functional theory within the $\text{LSDA}+U$ method, we investigate the effect of strain on the spin state and magnetic ordering in perovskite lanthanum cobaltite, ${\text{LaCoO}}_{3}$. We show that, while strain-induced changes in lattice parameters are insufficient to stabilize a nonzero spin state, ad…
A study is presented of the structural changes occurring as a function of the annealing conditions in hydrogenated amorphous Si/Ge multilayers prepared by sputtering. Annealing changes the structure of the as-deposited multilayer except for the less severe conditions here applied (150 oC, time<22 h). For higher temper…