Facile One-Pot Synthesis of White Emitting Gold Nano-cluster solutions composed of Red, Green and Blue Emitters

Gold nanoclusters (AuNC) have emerged as a new class of stable and biocompatible photo-emitters. While red emitting clusters comprising ca. 20-25 Au atoms are readily synthesized by several methods, smaller...

A comparative analysis of the mechanisms of ammonia synthesis on various catalysts using density functional theory

In this review, we present the recent progress in ammonia synthesis research using density functional theory (DFT) calculations on various industrial catalysts, metal nitrides and nano-cluster-supported catalysts. The mechanism of ammonia synthesis on the industrial Fe catalyst is generally accepted to be a dissociative mechanism . We have recently found, using DFT techniques, that on Co 3 Mo 3 N (111) surfaces, an associative mechanism in the synthesis of ammonia can offer a new low-energy pathway that was previously unknown. In particular, we have shown that metal nitrides that are also known to have high activity for ammonia synthesis can readily form nitrogen vacancies which can activate dinitrogen, thereby promoting the associative mechanism. These fundamental studies suggest that a promising route to the discovery of low-temperature ammonia synthesis catalysts will be to identify systems that proceed via the associative mechanism, which is closer to the nitrogen-fixation mechanism occurring in nitrogenases.

Hydrothermal Synthesis of Zinc-Incorporated Nano-Cluster Structure on Titanium Surface to Promote Osteogenic Differentiation of Osteoblasts and hMSCs

In this study, a novel modification strategy was established to synthesize a zinc-incorporated nano-cluster structure on titanium surface in a two-step hydrothermal reaction, and the osteogenic differentiation of osteoblasts and human bone marrow mesenchymal cells (hMSCs) was studied in the presence of this synthesized nanostructure. Analyses of the surface topography and elemental composition revealed that the zinc-containing cluster-like nanostructure was successfully prepared on the titanium surface. By altering the reaction time, three surface modifications were established. The three modified titanium surfaces had improved hydrophilicity and could continuously release zinc ions in a controlled manner. In vitro study displayed that three modified titanium surfaces, especially the samples prepared by reacting for 15 min, exhibited enhanced cell adhesion, proliferation, and osteogenic differentiation compared to the pure titanium surface. The study therefore conclude that the zinc-incorporated nano-cluster modification of titanium surface through a simple procedure can establish an enhanced osteogenic microenvironment and exhibit a potential strategy of titanium surface modification to accelerate the dental implant osseointegration.

Synthesis, characterization and catalytic activity estimation of WO3/MeO2 (Me: Zr, Ti, Si) oxides for fructose conversion reaction into 5-hydroxymethylfurfural

Series of WO3/MeO2(Me: Zr, Ti, Si) oxides were synthesized by impregnationmethod with 1:9 atomic ration of W:Me.The oxides were characterized by various techniques such as XRD, IR. The XRD patterns showed the crystalline structure of ZrO2, TiO2,WO3 and amorphous of SiO2. They were formed in tetragonal, anatase, monoclinic phase structure. All oxide and mixed oxides were estimated its catalytic activity through fructose conversion into 5-hydroxymethylfurfural in DMSO solvent. The results indicated that all mixed oxides owned good catalytic activity for the reaction in comparison with case of only presence DMSO solvent. Especially, The oxide WO3/ZrO2 showed the best HMF yield, 81,6%, at experimental conditions. This property could be due to the well dispersionand acidity of nano cluster WO3 on the surface s of oxides MeO2.

The interaction between carboplatin anticancer drug and B12N12 nano-cluster: A computational investigation

This study investigated the interaction between B12N12 nano-cluster and carboplatin complex using B3P86 functional. Two interaction modes between B12N12 nano-cluster and carboplatin complex were considered. The bonding interaction between the B12N12 nano-cluster and carboplatin complex was examined through energy decomposition analysis (EDA). Also, Shubin Liu’s energy decomposition analysis (EDA-SBL) is used to study the source of energy differences between various isomers of B12N12 ... carboplatin complex. Charge transfer between fragments were illustrated with electrophilicity-based charge transfer (ECT) and extended charge decomposition analysis (ECDA). The quantum theory of atoms in molecules (QTAIM) analysis was applied to assess the Pt-B and Pt-N bonds within B12N12 ... carboplatin complex.

Complex formation of titanocene dichloride anticancer and Al12N12 nano-cluster: A quantum chemical investigation of solvent, temperature and pressure effects

This study investigated the interaction between Al12N12 nano-cluster and titanocene dichloride anticancer drug complex using B3P86 functional in gas and solution phases. Non-covalent interaction (NCI) analysis of this complex was employed for illustration of the Cl⋯Al weak non-covalent interaction. The self-consistent reaction field theory (SCRF) based on the Polarizable Continuum Model (PCM) was applied for testing the solvent effects. The solvent effect on the interaction energy, dipole moment, frontier orbital energy, and global reactivity parameters was examined as well. The changes in the dipole moment, polarizability and electronic spatial extent (ESE) with solvent polarity were analyzed by applying different solvent polarity parameters based on Lippert-Mataga, Bakhshiev and Bilot-Kawski models. In addition, temperature and pressure effects on the thermodynamic parameters of this interaction were illustrated.