Materials Literature
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We report on a comprehensive study of the ferromagnetic moment per Mn atom in (Ga,Mn)As ferromagnetic semiconductors. Theoretical discussion is based on microscopic calculations and on an effective model of Mn local moments antiferromagnetically coupled to valence band hole spins. The validity of the effective model o…
Density functional calculations for K(0.5)Li(0.5)NbO(3) show strong A-site driven ferroelectricity, even though the average tolerance factor is significantly smaller than unity and there is no stereochemically active A-site ion. This is due to the frustration of tilt instabilities by A-site disorder. There are very la…
We obtain the conductance of a system of electrons connected to leads, within time-dependent density-functional theory, using a direct relation between the conductance and the density response function. Corrections to the non-interacting conductance appear as a consequence of the functional form of the exchange-correl…
Motion of protein drops on crystallization media during routine handling is a major factor affecting the reproducibility of crystallization conditions. Drop stability can be enhanced by chemical patterning to more effectively pin the drop's contact line. As an example, a hydrophilic area is patterned on an initially f…
We present a comparison of the band alignment of the Ga1-xInxNyAs1-y active layers on GaAs and InP substrates in the case of conventionally strained and strained-compensated quantum wells. Our calculated results present that the band alignment of the tensiley strained Ga1-xInxNyAs1-y quantum wells on InP substrates is…
The band structure of the novel low-temperature thermoelectric material, \CBT, is calculated and analyzed using the semi-classic transport equations. It is shown that to obtain a quantitative agreement with measured transport properties a band gap of 0.08 eV must be enforced. A gap in reasonable agreement with experim…
Meso-scale simulation of structure formation for AB-dimers in solution W monomers was performed by dissipative particle dynamics (DPD) algorithm. As a simulation model, modified Jury Model was adopted Jury, S. et al. "Simulation of amphiphilic mesophases using dissipative particle dynamics," Phys. Chem. Chem. Phys. vo…
Nanocrystalline titanium dioxide (nano-TiO(2)) is an important material used in commerce today. When designed appropriately it can generate reactive species (RS) quite efficiently, particularly under ultraviolet (UV) illumination; this feature is exploited in applications ranging from self-cleaning glass to low-cost s…
We critically evaluate the uncertainties in the stress autocorrelation function obtained from equilibrium molecular dynamics simulation of model polymer melts. This quantity is central to evaluating transport properties, e.g., the complex modulus and the viscosity. In contrast to the intuitive expectation that simulat…
A high-precision structure of tetracobalt diniobium nonaoxide, Co 4 Nb 2 O 9 , is presented, based on X-ray single-crystal data. The space group and cation distribution previously obtained from powder data [Bertaut, Corliss, Forrat, Aleonard & Pauthenet (1961). J. Phys. Chem. Solids , 21 , 234–251] are confirmed.
Nanodissection of single fibrous long spacing (FLS) type collagen fibrils by atomic force microscopy (AFM) reveals hierarchical internal structure: Fibrillar subcomponents with diameters of approximately 10 to 20 nm were observed to be running parallel to the long axis of the fibril in which they are found. The fibril…
Abstract A series of ionic pseudo‐octahedral trans ‐hydrido(nitrile)iron( II ) complexes with the general formula [Fe(H)(dppe) 2 (4‐NCR)][PF 6 ] [dppe = 1,2‐bis(diphenylphosphanyl)ethane; R = acceptor‐substituted conjugated ligand] have been synthesised by chloride abstraction from the starting compound trans ‐[FeHCl(…
Abstract Constant rate thermal analysis (CRTA) has been used for the first time to study the kinetics of the carbothermal reduction of V 2 O 5 in nitrogen to obtain vanadium nitride. It is noteworthy to point out that CRTA method allows both a good control of pressure in the sample surroundings and the use of reaction…
We report a series of calix[4]arene Mo(VI) dioxo complexes M2RC4MoO2 (M = alkali metal, R = H or Bu(t)) that were fully characterized by NMR, X-ray, IR, UV/vis, and elemental analysis. Molybdocalix[4]arene structures can be controlled via lower rim deprotonation, groups at para positions of calix[4]arene, and alkali m…
To depress evaporation of boron oxide during the high-temperature synthesis of borates, a sol–gel route followed by calcination was used to grow various aluminium borate nanowires. The morphology and structure of Al 4 B 2 O 9 and Al 18 B 4 O 33 nanowires could be controlled by adjusting the boron oxide content in the…
A subtle interplay of covalent bond, hydrogen bond, aurophilic interactions, and steric hindrance controls the nuclearity and the luminescent properties of [Au{2-PyN C(E)Me}] n (E = O, NH) complexes. For E = O a molecular structure with n = 4 is formed, describing a 20-membered tetrametallacycle. For E = NH the struct…
Abstract An all‐oxide transparent p–n heterojunction on a glass substrate was fabricated. The structure of the diode was ITO electrode/p‐CuAlO 2 /n‐ZnO/In electrode on the glass substrate. The p‐CuAlO 2 thin film was deposited by e‐beam evaporation, which was annealed by the wet‐oxidation method. The p–n heterojunctio…
This paper describes the syntheses of boat-shaped core–shell Au–Ag bimetallic nanoparticles (NPs) and Au–Ag bimetallic nanowires (NWs). Initially, gold nanorods (AuNRs) having lengths and widths of 70 ± 18 and 12 ± 2 nm, respectively, were prepared from gold seeds in the presence of hexadecyltrimethylammonium bromide…
A previously proposed model for molecular dynamics (MD) simulation of liquid sulfur dioxide, SO(2), has been reviewed. Thermodynamic, structural, and dynamical properties were calculated for a large range of thermodynamic states. Predicted (P,V,T) of simulated system agrees with an elaborated equation of state recentl…
Highly aligned silver nanowire arrays are synthesized under direct current electric field (DCEF) treatment by a solid state ionics method without any template at normal temperature and pressure. The degree of alignment of the synthesized nanowires increases with increase of the DCEF strength. The mechanism of the effe…