2018 May - 50 articles
Since the nucleation and growth of clusters is usually a non-equilibrium condensation process, a distribution of structural isomers for a given cluster size may be encountered even under the same conditions. In this work, molecular dynamics simulatio...
Two new hetero-trinuclear 3d-4f complexes [Zn2(L)Ho(μ2-OAc)2(OAc)(MeOH)]·CH2Cl2 (1) and [Zn2(L)Er(μ2-OAc)2]OAc (2), derived from a bis(salamo)-based ligand H4L, were synthesized and characterized via elemental analyses, IR, UV–Vis, fluorescence spect...
The Zn1−xLixO (x = 0, 0.01, 0.03, and 0.05) nanocrystalline films were synthesized on silicon (Si) substrates by using the sol-gel method. The crystal structure and surface morphology of these films were investigated by X-ray diffraction (XRD)...
A new family of LnIII [12-Metallacrown-4] compounds of formulas (C5H6N) [LnFe4(shi)4(C6H5COO)4(Py)4]·3.5Py [Ln = EuIII (1); GdIII (2); TbIII (3); DyIII (4); and, H3shi = salicylhydroxamic acid] were obtained through one-pot reactions with H3sh...
Unlike conventional bulk or film materials, one-dimensional (1D) semiconducting zinc oxide (ZnO) nanostructures exhibit excellent photoelectric properties including ultrahigh intrinsic photoelectric gain, multiple light confinement, and subwavelength...
In this paper, an analytical and closed-form solution to the lumped parameter equivalent circuit model of organic solar cells is proposed to complete the simulations of the S-shaped I-V characteristics. Based on the model previously proposed by Mazha...
Recognizing the bonding situations in chemical compounds is of fundamental interest for materials design because this very knowledge allows us to understand the sheer existence of a material and the structural arrangement of its constituting atoms. S...
The III-V compound semiconductor, which has the advantage of wide bandgap and high electron mobility, has attracted increasing interest in the optoelectronics and microelectronics field. The poor electronic properties of III-V semiconductor surfaces...
The newly designed butterfly-shaped hetero-tetranuclear CuII-NaI coordination compound, [Cu3(HL)2Na]∙Pic (Pic− is abbreviation of picrate) (1) which is derived from a naphthalenediol-based bis(Salamo)-type chelating ligand H4L have been synthes...
Homogeneous nucleation of protein crystals in solution is tackled from both thermodynamic and energetic perspectives. The entropic contribution to the destructive action of water molecules which tend to tear up the crystals and to their bond energy i...
Two novel 3D cadmium(II) cyanide coordination polymers with branched-butoxyethanol compounds (iBucel = iso-butoxyethanol, tBucel = tert-butoxyethanol), [{Cd(CN)2(iBucel)2}{Cd(CN)2(H2O)(iBucel)}2{Cd(CN)2}6∙2(iBucel)]n I and [{Cd(CN)2(H2O)1.06(tBucel)0...
As a strong competitor in the field of optoelectronic applications, organic-inorganic metal hybrid perovskites have been paid much attention because of their superior characteristics, which include broad absorption from visible to near-infrared regio...
Octacalcium phosphate (OCP) has attracted much attention as an artificial bone substitute because of its excellent osteoconductive and bone replacement properties. Although numerous studies have investigated OCP powder fabrication, there are only a f...
The high-pressure behavior of silicon carbide (SiC), a hard, semi-conducting material commonly known for its many polytypic structures and refractory nature, has increasingly become the subject of current research. Through work done both experimental...
The perovskite is a class of material with crystalline structure similar to CaTiO3. In recent years, the organic-inorganic hybrid metallic halide perovskite has been widely investigated as a promising material for a new generation photovoltaic device...
A novel one-dimensional bimetallic complex [Cu0.02Zn0.98(C8H3NO6)(C12H8N2)]n (“Complex”) has been synthesized by a hydrothermal method. A Cu–ZnO@C composite was obtained by a one-step pyrolysis of Complex. Correlated with the characterization results...
Two new polymorphs of the phase-change material sodium acetate were characterized by single-crystal X-ray diffraction. A tetragonal form was found first. It converted to a orthorhombic form after measurement of a single crystal of the tetragonal form...
In this review article, we discuss photoluminescence phenomena mediated by polarons in lithium niobate (LNO). At first we present the fundamentals on polaron states in LNO and their energy levels, i.e., on free and bound electron polarons, on hole po...
Single crystals of Na[VO(SeO3)(HSeO3)]·1,5H2O have been prepared by solvent slow evaporation from an equimolar aqueous mixture of sodium selenite and vanadyl sulfate. The overall arrangement consists of VO6 octahedra, [SeO3]2− and [HSeO3]− anions for...
The lattice parameters in optical damage resistant crystal LiNbO3-In were measured for the first time using the X-ray powder method with an internal standard, which provides a high accuracy of the results. The lattice parameters vs. In concentration...
In thermoelectric materials, chemical substitutions are widely used to optimize thermoelectric properties. The Zintl phase compound, Yb14MgSb11, has been demonstrated as a promising thermoelectric material at high temperatures. It is iso-structural w...
Diffraction peak profile analysis (DPPA) is a valuable method to understand the microstructure and defects present in a crystalline material. Peak broadening anisotropy, where broadening of a diffraction peak doesn’t change smoothly with 2&thet...
By employment of a pre-designed molecular building block [(pzTp)Fe(CN)3], one cyano-bridged trinuclear complex [MnMe4TACD][(pzTp)Fe(CN)3]2(H2O)16 1, [pzTp = tetrakis(pyrazoly)borate, Me4TACD = 1,4,7,10-tetramethyl-1,4,7,10-tetraazacyclododecane] and...
We used density functional theory to study the adsorption of a molecular cluster of lithium niobate (LiNbO3) on a graphene layer. The cluster size is about 1.2 nm, and it has 11 molecules. We optimized the cluster, and then we calculated its interact...
The GdPO4 monazite-type has been studied under high pressure by first principles calculations in the framework of density functional theory. This study focuses on the structural, dynamical, and elastic properties of this material. Information about t...
This paper intends a short review of the research work done on the structural and electronic properties of layered Indium Selenide (InSe) and related III–VI semiconductors under high pressure conditions. The paper will mainly focus on the cruci...
In this study, two novel Lu5Pd4Ge8 and Lu3Pd4Ge4 polar intermetallics were prepared by direct synthesis of pure constituents. Their crystal structures were determined by single crystal X-ray diffraction analysis: Lu5Pd4Ge8 is monoclinic, P21/m, mP34,...
The ground-state phase diagrams of He adsorbed on graphene and graphite are calculated using quantum simulation methods. In this work, a systematic investigation of the approximations used in such simulations is carried out. Particular focus...
The Rietveld method is the most reliable and powerful tool for refining crystal structure when powder diffraction data are available. It requires that the structure model to be adjusted is as close as possible to the true structure. The Rietveld meth...
The continuous substitution of tin by lead (M ) allows for the exploration geometric criteria for the stability of the different stacking variants of alkaline-earth tri-tetrelides . A series of ternary Sr and Ba mixed...
This paper proposes a new method of evaluating the indentation toughness of hardmetals using the length of Palmqvist cracks (C) and Vickers indentation diagonal size (di). Indentation load “P” is divided into two parts: Pi for plastic ind...
The GaN-based heterostructures and related HEMTs (High Electron Mobility Transistors) were investigated by 1MeV neutrons at fluences up to 1015 cm−2, yielding an increase of the densities of screw dislocations and edge dislocations for GaN-base...
The structural phase transition and compressibility of CaF2 nanocrystals with size of 23 nm under high pressure were investigated by synchrotron X-ray diffraction measurement. A pressure-induced fluorite to α-PbCl2-type phase transition starts at 9.5...
We review the recently developed models for load fluctuations in the displacement controlled mode and displacement jumps in the load controlled mode of indentation. To do this, we devise a method for calculating plastic contribution to load drops and...
Four complexes, [Cu2(glyha)(bpy)2(H2O)]·2ClO4·H2O (1), [Cu2(glyha)(phen)2]·2ClO4 (2), [Cu2(alaha)(bpy)2Cl]·Cl·4H2O (3), and [{Cu2(alaha)(phen)2}{Cu2(alaha)(phen)2(NO3)}]·3NO3 (4) (glyha2− = dianion glyc...
Under vacuum Al–Mg alloy, liquids were successfully infiltrated into carbon/carbon (C/C) composites at high temperatures. Then, the mechanical properties, the metallographics, the scanning electron microscope images, the transmission electron m...
phase, with a monoclinic unit cell, a layered structure and a unique axis showing pseudo-tenfold symmetry, grows over icosahedral quasicrystalline phase in a manner similar to a decagonal quasicrystal. In this study, the relations...
Dynamic Mechanical Analysis (DMA) allows for the measurement of the complex shear modulus of an elastomer. Measurements at frequencies above the frequency range of the device can be reached thanks to the Time–Temperature Equivalence principle....
The Se–Cl interactions in five selenite chlorides (α,β-Zn2(SeO3)Cl2 (sofiite and its polymorph), α,β-Cu5O2(SeO3)2Cl2 (georgbokiite and parageorgbokiite), and KCdCu7O2(SeO3)2Cl9 (burnsite)) have been investigated by means o...
The effects of post-growth thermal annealing of InAs QD with the high in-content strain reducing layer (SRL) on the temperature dependent PL properties have been investigated. The as-grown QD have shown an atypical behavior manifested by a sigmoidal...
To investigate potential implications of microbial activity on sand bioconsolidation and subsurface environments, two ureolytic strains, Sporosarcina pasteurii and Bacillus subtilis were tested for the production of calcium carbonate (CaCO3). Laborat...
Organic layered charge-transfer salts -(BEDT-TTF) form highly frustrated lattices of molecular dimers in which strong correlations give rise to Mott insulating states situated close to the metal-to-insulator phase boundary. The sal...
Waveguides formed by etching, proton-exchange (PE), and strip-loaded on single-crystal lithium niobate (LN) thin film were designed and simulated by a full-vectorial finite difference method. The single-mode condition, optical power distribution, and...
Two new fully ordered ternary Laves phase compounds, Ca2Pt3Ga and Ca2Pd3Ga, have been synthesized and characterized by powder and single-crystal X-ray diffraction along with electronic structure calculations. Ca2Pd3Ga was synthesized as a pure phase...
The scandium oxodiselenate(IV) Sc2[Se2O5]3 was synthesized via solid-state reactions between scandium sesquioxide (Sc2O3) and selenium dioxide (SeO2) with thallium(I) chloride (TlCl) as fluxing agent in molar ratios of 1:4:2. Evacuated fused silica a...
Hydroxyapatites (HAs), as materials with a similar structure to bone minerals, play a key role in biomaterials engineering. They have been applied as bone substitute materials and as coatings for metallic implants, which facilitates their osseointegr...
The interface related to the polycrystalline hybrid perovskite thin film plays an essential role in the resulting device performance. Iodine was employed as an additive to modify the interface between perovskite and spiro-OMeTAD hole transport layer....
Metal halide perovskite both in the form of nanocrystal and thin films recently emerged as the most promising semiconductor material covering a huge range of potential applications from display technologies to photovoltaics. Colloidal inorganic and o...
In the following, a brief overview on the recently found robust experimental evidence for the existence of the Fulde–Ferrell–Larkin–Ovchinnikov (FFLO) state in layered organic superconductors is given. These electronically quasi-two...
The high-pressure behavior of LuFe2O4 is characterized based on synchrotron X-ray diffraction and neutron diffraction, resistivity measurements, X-ray absorption spectroscopy and infrared spectroscopy studies. The results obtained enabled us to propo...
