Potential usage of biosynthesized zinc oxide nanoparticles from mangosteen peel ethanol extract to inhibit and promote rice growth.

In recent decades, the biosynthesis of nanoparticles using biological agents, such as plant extracts, has grown in popularity due to their environmental and economic benefits. Therefore, this study investigated into utilizing ethanol crude extract sourced from mangosteen peel for the synthesis of zinc oxide nanoparticles (ZnO NPs) and assessing their efficacy against the rice blight pathogen ( pv. ) through antibacterial evaluations.

The role of native point defects and donor impurities in the electrical properties of ZnSbO: a hybrid density-functional study.

The ceramic material zinc antimony oxide ZnSbO has promising electrical and magnetic properties, making it suitable for various applications such as electrochemical and energy storage. However, the effects of point defects and impurities on its electrical properties have never been revealed. Here, we employ hybrid density-functional calculations to investigate the energetics and electronic properties of native point defects and donor impurities in ZnSbO.

Ternary pentagonal BXN (X = C, Si, Ge, and Sn) sheets with high piezoelectricity.

The discovery of new and stable two-dimensional pentagonal materials with piezoelectric properties is essential for technological advancement. Inspired by recently reported piezoelectric materials -BCN and -BSiN, we proposed -BGeN and -BSnN as new members of the -family based on first-principles calculations. Comprehensive analyses indicated that both -BGeN and -BSnN are thermodynamically, dynamically, mechanically, and thermally stable.

Effects of oxygen pressure on the morphology and surface energetics of β-PbO: insight from DFT calculations.

For over a century, lead dioxide (PbO) has been investigated in lead-acid batteries and extensively utilized in a variety of applications. Identifying the surface properties and equilibrium morphology of β-PbO (rutile phase) particles is mandatory for industrial utilization and surface engineering. Using density-functional calculations within the generalized gradient approximation revised for solids (PBEsol), we investigate a variety of surface properties of β-PbO.

Towards a new packing pattern of Li adsorption in two-dimensional pentagonal BCN.

Two-dimensional (2D) materials with a penta-atomic-configuration, such as penta-graphene and penta-BC, have received great attention as anodes in Li-ion batteries (LIBs). Recently, penta-BCN has been demonstrated to exhibit the highest theoretical capacity to date of 2183 mA h g, corresponding to the composition LiBCN. Herein, we study the layer-by-layer Li adsorption on penta-BCN by explicitly and comprehensively considering its structure.

Utilization of Cratoxylum formosum crude extract for synthesis of ZnO nanosheets: Characterization, biological activities and effects on gene expression of nonmelanoma skin cancer cell.

Cratoxylum formosum Dyer is a medicinal plant widely found in Asia and commonly consumed for food and folk medicine. It is rich in phenolic compounds. The present study utilized water crude extract of C.

Energetics and optical properties of carbon impurities in rutile TiO.

Titanium dioxide is one of the most promising materials for many applications such as photovoltaics and photocatalysis. Non-metal doping of TiO is widely used to improve the photoconversion efficiency by shifting the absorption edge from the UV to visible-light region. Here, we employ hybrid density-functional calculations to investigate the energetics and optical properties of carbon (C) impurities in rutile TiO.

Author Correction: Stacking stability of CN bilayer nanosheet.

An amendment to this paper has been published and can be accessed via a link at the top of the paper.

Stacking stability of CN bilayer nanosheet.

In recent years, a 2D graphene-like sheet: monolayer CN was synthesized via a simple wet-chemical reaction. Here, we studied the stability and electronic properties of bilayer CN. According to a previous study, a bilayer may exist in one of three highly symmetric stacking configurations, namely as AA, AB and AB'-stacking.

XAS study on copper red in ancient glass beads from Thailand.

Glass has been used in ornaments and decorations in Thailand for thousands of years, being discovered in several archeological sites and preserved in museums throughout the country. To date only a few of them have been examined by conventional methods for their compositions and colorations. In this work we report for the first time an advanced structural analysis of Thai ancient glass beads using synchrotron X-ray absorption spectroscopy (XAS) and energy-dispersive X-ray (EDX) spectrometry.

Structure of the hydrated Ca(2+) and Cl(-): Combined X-ray absorption measurements and QM/MM MD simulations study.

A combination of X-ray absorption spectroscopy (XAS) measurements and quantum mechanical/molecular mechanical (QM/MM) molecular dynamics (MD) simulations has been applied to elucidate detailed information on the hydration structures of Ca(2+) and Cl(-). The XAS spectra (extended X-ray absorption fine structure, EXAFS, and X-ray absorption near-edge structure, XANES) measured from aqueous CaCl(2) solution were analyzed and compared to those generated from snapshots of QM/MM MD simulations of Ca(2+) and Cl(-) in water. With regard to this scheme, the simulated QM/MM-EXAFS and QM/MM-XANES spectra, which correspond to the local structure and geometrical arrangement of the hydrated Ca(2+) and Cl(-) at molecular level show good agreement with the experimentally observed EXAFS and XANES spectra.