Insight into the structural,electronic and elastic properties of AInQ2 (A: K,Rb and Q: S,Se, Te) layered structures from first-principles calculations

First-principles calculations were performed to explore the structural, elastic and electronic properties of the ternary indium chalcogenides AInQ₂ (A: K, Rb and Q: S, Se, Te) in both monoclinic and triclinic phases. This study is carried out by using the first-principles pseudopotential plane-wave (PP–PW) method as implemented in CASTEP code. Both the generalized gradient approximation of Perdew–Burke–Ernzerhof scheme (GGA–PBE) and the Heyd–Scuseria–Ernzerhof (HSE06) hybrid functional were used to treat the exchange-correlation interactions. In order to confirm the previous reports and to understand the effect of symmetry in determining the physical properties of these layered materials we have calculated the structural and the electronic properties at the equilibrium lattice constant for both the systems. The single-crystal elastic constants C_{i j} are calculated using the stress-strain approach. The elastic moduli of the polycrystalline aggregates and their related properties are obtained in the framework of Voigt–Reuss–Hill approximations. Electronic band structure indicates the semiconducting behaviour with a direct band gap at Γ–Γ. The results obtained from the (HSE06) hybrid functional are in excellent agreement with the available experimental data and computed results for the monoclinic and triclinic structures.     

Electronic,optical and thermoelectric investigations of Zintl phase AE3AlAs3 (AE = Sr,Ba): First-principles calculations

First principles calculations were performed to investigate the electronic, optical and thermoelectric properties of Zintl orthorhombic phase AE₃AlAs₃ (AE?=?Sr, Ba) compounds using the full potential linearized augmented plane wave method. The exchange-correlation potential is treated with the generalized gradient approximation (GGA) and modified Becke-Johnson potential (TB-mBJ) to improve the electronic structure calculations. These two compounds are semiconductors have direct band gaps. The optical transitions are investigated via dielectric function along with other related optical constants such as refractive index and absorption coefficient. Thermoelectric properties are examined using the combination of electronic structure and Boltzmann transport theory. In detail, the calculated results of Seebeck coefficient, electrical and thermal conductivity, figure of merit and power factor are reported as a function of temperature.     

Identification and Quantification of Anthocyanin and Catechin Compounds in Purple Tea Leaves and Flakes

Tea is the first most popular beverage worldwide and is available in several selections such as black (fully oxidized), Oolong (partially oxidized) and green (non-oxidized), in addition to purple tea, an emerging variety derived from the same tea plant (Camellia sinensis). This study investigated purple tea leaves (non-oxidized) and flakes (water extractable) to thoroughly identify their composition of anthocyanins and catechins and to study the effect of a water extraction process on their compositional properties in comparison with green tea. Anthocyanin and catechin compounds were separated and quantified using UPLC, and their identity was confirmed using LC-MS/MS in positive and negative ionization modes. Delphinidin was the principal anthocyaninidin in purple tea, while cyanidin came in second. The major anthocyanin pigments in purple tea were delphinidin-coumaroyl-hexoside followed by delphinidin-3-galactoside and cyanidin-coumaroyl-hexoside. The water extraction process resulted in substantial reductions in anthocyanins in purple tea flakes. There were no anthocyanin compounds detected in green tea samples. Both purple and green tea types were rich in catechins, with green tea containing higher concentrations than purple tea. The main catechin in purple or green tea was epigallocatechin gallate (EGCG) followed by either epicatechin gallate (ECG) or epigallocatechin (EGC), subject to tea type. The extraction process increased the concentration of catechins in both purple and green tea flakes. The results suggest that purple tea holds promise in making healthy brews, natural colorants and antioxidants and/or functional ingredients for beverages, cosmetics and healthcare industries due to its high content of anthocyanins and catechins.     

Dislocation etching of tin iodide single crystals

Single crystals of tin-iodide (SnI₂) have been grown using the controlled reaction between SnCl₂ and KI by diffusion process in gel medium. As grown (010) surfaces of the crystals have been optically studied. Characteristic etch pits have been observed on them. This suggests that SnI₂ crystals might go into dissolution in the acid-set gel. By successively etching (010) surfaces in a mixture of ammonia, acetic acid, and CdCl₂ solution, it is established that the pits indicate the site of dislocations in the crystals. This is further confirmed by comparing the etch patterns before and after chemically polishing (010) surfaces. The average dislocation density in the crystals have been evaluated and found to be 3.2 × 10³ cm⁻² and the implications are discussed.     

Solidification behaviour of binary organic eutectic alloys

The phase diagrams of binary organic faceted-faceted systems of p-dibromobenzene with acenaphthene, p-chloronitrobenzene and acetanilide show the formation of a simple eutectic with 0.53, 0.61, and 0.64 mole fraction of p-dibromobenzene, respectively. Crystallization data, determined by the capillary method, suggest that the eutectics of p-dibromobenzene with acenaphthene and p-chloronitrobenzene solidify with alternate nucleation mechanism and the crystallization of the eutectic of p-dibromobenzene-acetanilide system takes place by the side-by-side growth of the phases involved. With a view to throw light on the thermodynamic behaviour of eutectic alloys of non-metals, heats of fusion of their transparent organic analogues and their eutectics were determined, and using these values different thermodynamic parameters were calculated. The microstructures of the eutectics show their typical characteristic features.     

Phenylarsenic(III) complexes of 2-(2-hydroxyphenyl)benzothiazolines

Equimolar reactions of PhAs(OMe)₂ (prepared in situ) and 2-(2-hydroxyphenyl)benzothiazolines LH₂ give the addition products PhAs(OMe)₂LH₂, while equimolar reactions of PhAsCl₂ with Na₂L yield substitution products PhAsL. All these derivatives have been characterized by elemental analyses and their plausible structures have been established on the basis of physico-chemical, IR, and NMR (¹H and ¹³C) spectral studies. © 2003 Wiley Periodicals, Inc. 15:92–96, 2004; Published online in Wiley InterScience (www.interscience.wiley.com). DOI 10.1002/.10220     

Toxicological Effects of Metal Nanoparticles Employed in Biomedicine: Biocompatibility,Clinical Trials,and Future Perspective

Metal nanoparticles play a crucial role in the medical industry due to its desirable properties such as antimicrobial activity, anti-cancer property, and its application in disease diagnostics. These properties enable the nanoparticles to be used as efficient medical devices for various treatments as well as drug delivery systems. Despite all the positives, metal nanoparticles are known for causing toxicity in the living system. The toxicological effects of metal nanoparticles are due to their size, surface*e coating, and the dose administered. Therefore, it is important to study the toxic effects of these nanoparticles before they are used as medical devices for various treatments. This review focuses on the five major metal nanoparticles used in the medical field, namely; silver, gold, iron oxide, zinc oxide, and titanium dioxide nanoparticles. The non-exhaustive review consists of an introduction to the toxicological effects of these nanoparticles, the biocompatibility, and the current and future clinical perspective on metal nanoparticles.     

Microstructures on {111} faces of stannic iodide single crystals

Single crystals of stannic iodide (SnI₄) havebeen grown using the controlled reaction between SnCl₂ and KI by diffusion process in silica gel medium. Orange to reddish octahedral stannic iodide crystals up to 3–4 mm in size have been grown at room temperature. Optical studies have been made on the various surface structures of {111} faces of the asgrown crystals. On octahedral faces of these crystals, triangular-shaped hillocks with growth layers in the 〈110〉 directions have been observed. Occasionally, growth spirals on octahedral faces have also been reported. Close loops of growth fronts have been investigated and have been interpreted. It has been suggested that two-diemensional nucleation, spreading and pilling up of triangular growth layers is mainly responsible for the growth and occasionally the growth is due to screw dislocations. The implications are discussed.     

Microstructures of Tin Iodide Single Crystals Grown in Silica Gels

Single crystals of tin iodide (SnI₂) have been grown in silica gels. A detailed microtopographical study of {100} faces have been described. Horizontal striations are predominant on these faces for most of the crystals, while few of them show vertical striations. The horizontal striations are associated with the two-dimensional nucleation theory whereas the vertical striations relate to the growth fronts. Growth layers modified by the presence of misaligned microcystals have been illustrated. The natural etch pits on {100} faces of the crystal are attributed to the dissolution of crystals in the acid set gel. In the light of these observations, the mechanism of the development and growth of these faces have been assessed and the implications are discussed.