1,434 Results Found

A survey of the cluster formation tendency and mechanism in transition metal-based glassy alloys is made with an emphasis on their manifestation in various physical properties. The cluster formation is partially inherited from the supercooling of the...

Inverse sandwich clusters composed of a monocyclic boron ring and two capping transition metal atoms are interesting alloy cluster systems, yet their chemical bonding nature has not been sufficiently elucidated to date. We report herein on the theore...

Red-NIR luminescent polymers are principally obtained from petroleum-based derivatives in which emitters, usually a critical raw material such as rare-earth or platinum group metal ions, are embedded. Considering the strong ecological impact of their...

Highly efficient and stable non-Pt-based electrocatalysts for oxygen reduction reactions (ORRs) are highly desirable in energy conversion and storage systems. Herein, we report a hydrothermally synthesized metal chalcogenide cluster-based framework (...

In order to examine the effect of oriented (static) electric fields (OEF) on the kinetics of some representative Suzuki–Miyaura and metal-cluster mediated reactions at ambient temperatures, density functional theory-based calculations are repor...

Metal carbonyl clusters, which can be seen as monodispersed and atomically defined nanoparticles stabilized by CO ligands, were used to prepare Ru-based catalysts with tuned basic properties to conduct the 5-hydroxymethylfurfural (HMF) aerobic oxidat...

Density functional theory, combined with the molecular cluster model, has been used to investigate the surface trans-effect induced by the coordination of small molecules L (L = CO, NH₃, NO, NO₂ and O₂) on the cobalt electronic structure of cobalt te...

Highly-efficient catalysts for the oxygen reduction reaction (ORR) have been extensively investigated for the development of proton exchange membrane fuel cells (PEMFCs). The state-of-the-art Pt/C catalysts suffer from high price, limited accessibili...

The development of transition metal clusters is an active area of research in inorganic chemistry, as they can be used as catalysts to perform chemically or biologically relevant reactions. Computational chemistry, employing density functional theory...

Large and permanent porosity is the primary concern when designing metal-organic frameworks (MOFs) for specific applications, such as catalysis and drug delivery. In this article, we report a MOF Co₁₁(BTB)₆(NO₃)₄(DEF)₂(H₂O)₁₄ (1, H₃BTB = 1,3,5-tris(4...

Small clusters violate the Gibbs phase rule by exhibiting two or more phases in thermodynamic equilibrium over bands of temperature and pressure. The reason is the small number of particles comprising each system. We review recent results concerning...

Transition-metal alkane-thiolates (i.e., organic salts with formula Me(SR)_x, where R is a linear aliphatic hydrocarbon group, –C_nH_2n+1) undergo a thermolysis reaction at moderately low temperatures (close to 200 °C), which produces metal atoms or met...

Fluoride ion (F⁻) is one of the most hazardous elements in potable water. Over intake of F⁻ can give rise to dental fluorosis, kidney failure, or DNA damage. As a result, developing affordable, equipment-free and credible approaches for F...

The icosahedral short-range order structure is one of the important local structural units in the field of metallic glasses. Based on the Voronoi tessellation method, the connection modes between shell atoms of Voronoi indexed clusters in ZrCu binary...

In this paper, we make use of data collected for open cluster members by high-resolution spectroscopic surveys and programmes (i.e., APOGEE, Gaia-ESO, GALAH, OCCASO, and SPA). These data have been homogenised and then analysed as a whole. The resulti...

Stellar dust grains are predominantly composed of mineralic, anorganic material forming in the circumstellar envelopes of oxygen-rich AGB stars. However, the initial stage of the dust synthesis, or its nucleation, is not well understood. In particula...

Halide clusters have not been used as catalysts. Hexanuclear molecular halide clusters of niobium, tantalum, molybdenum, and tungsten possessing an octahedral metal framework are chosen as catalyst precursors. The prepared clusters have no metal–meta...

We compare the capabilities of rapid highly charged projectiles and intense femtosecond lasers to ionize simple metal clusters while leaving as little intrinsic excitation as possible in the residue. We show that both excitation mechanisms are able t...

The atomic structure of medium-range order in metallic glasses is investigated by using molecular dynamics (MD) simulations. Glass formation processes were simulated by rapid cooling from liquid phases of a model binary alloy system of different-size...

Quantum-chemical calculation of most important parameters of molecular and electronic structures of tetra-nuclear (pd) metal clusters having Al₂M₂ composition, where M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, or Zn (bond lengths, bond and torsion angles)...

Metal aromatic substances play a unique and important role in both experimental and theoretical aspects, and they have made tremendous progress in the past few decades. The new aromaticity system has posed a significant challenge and expansion to the...

Various data on the structural and thermodynamic characteristics of polynuclear metal clusters containing atoms of aluminum and various d-elements with the general formula Al_nM_m where (n + m) is 4, 5, or 6, and which can be precursors for the formati...

By using the density functional theory (DFT) method at the OPBE/QZVP level, key parameters of molecular structures of six-atomic (heterobi)nuclear metal clusters with an Al_nFe_m composition (n + m = 6) (bond lengths, bond angles, and torsion (dihedral...

We report on the synthesis of novel coinage metal NHC (N-heterocyclic carbene) compounds of the germanium-rich metalloid clusters [Ge₉R₃]⁻ and [Ge₉R^I₂]²⁻ with R = Si(ⁱPr)₃ and R^I = Si(TMS)₃. NHC^DippCu{η³Ge₉R₃} with R = Si(ⁱPr)₃ (1) represents a less...

Electrocatalytic nitrogen reduction reaction (NRR) can realize the green production of ammonia while developing electrocatalysts with high selectivity and ability is still an ongoing challenge. Two-dimensional (2D) graphitic carbon nitride (CN) frame...

We demonstrated that the hybrid core–shell nanostructure of Fe₃O₄ (core) and gold (shell) could be a good substrate candidate both for metal-enhanced fluorescence (MEF) and surface-enhanced Raman spectroscopy (SERS). The magnetic properties of...

Three compounds based on Ge-V-O clusters were hydrothermally synthesized and characterized by IR, UV-Vis, XRD, ESR, elemental analysis and X-ray crystal structural analysis. Both [Cd(phen)(en)]₂[Cd₂(phen)₂V₁₂O₄₀Ge₈(OH)₈(H₂O)]∙12.5H₂O (1) and [C...

Together with tremendous progress in biotechnology, nucleic acids, while retaining their status as “molecules of life”, are becoming “molecular wires”, materials for the construction of molecular structures at the junction bet...

Heavy metals and As (HMs) pollution in mining areas are a widespread environmental concern. In this study, ground water, surface water, and sediment samples around the Dexing area, one of the largest Cu-polymetallic ore clusters in China, were collec...

The computational modeling of corrosion inhibitors at the level of molecular interactions has been pursued for decades, and recent developments are allowing increasingly realistic models to be developed for inhibitor–inhibitor, inhibitor–solvent and...

In this work, we firstly report the preparation of heterogeneously assembled structures Au-Ag nanoclusters (NCs) as good drug carriers with high loading performance and biocompatible capability. As glutathione-protected Au and Ag clusters self-assemb...

The fundamental chemistries and electronic structures of platinum catalysts over nitrogen-doped carbon supports were examined to determine the subtle yet important roles graphitic defect-based and pyridinic defect-based nitrogen defects have in stabi...

The application of hydrogen flooding was recently shown to be a simple and effective approach for improved layer differentiation and interface determination during secondary ion mass spectrometry (SIMS) depth profiling of thin films, as well as an ap...

Aromatic heterocycles are ubiquitous building blocks in bioactive natural products, pharmaceutical and agrochemical industries. Accordingly, the carborane-fused heterocycles would be potential candidates in drug discovery, nanomaterials, metallacarbo...

The synthesis, structural characterization and magnetic study of novel Co^II/4f and Co^II/Y^III clusters are described. In particular, the initial employment of di-2-pyridyl ketone, (py)₂CO, in mixed metal Co/4f chemistry, provided access to four triang...

DNA-protected silver clusters (Ag_N-DNA) possess unique fluorescence properties that depend on the specific DNA template that stabilizes the cluster. They exhibit peak emission wavelengths that range across the visible and near-IR spectrum. This wide...

We report a computational study and analysis of the optical absorption processes of Ag₂₀ and Au₂₀ clusters deposited on the magnesium oxide (100) facet, both regular and including point defects. Ag₂₀ and Au₂₀ are taken as models of metal nanoparticle...

The electrochemical nitrogen reduction reaction (NRR) is an attractive pathway for producing ammonia under ambient conditions. The development of efficient catalysts for nitrogen fixation in electrochemical NRRs has become increasingly important, but...

Diphosphorous (P₂) side-on coordinated to a dicobalt (Co–Co) moiety was described 45 years ago. This discovery had several links to actual problems of homogeneous molecular catalysis. The new type of organometallic complexes induced several ing...

Noble metals are widely recognized for their ability to catalyze the electro-oxidation of organic compounds, with smaller particle sizes significantly enhancing electrocatalytic activity. In this study, catalytic electrodes decorated with atomic-leve...

The main purpose of our paper is to evaluate the impact of the COVID-19 pandemic on randomness in volatility series of world major markets and to examine its effect on their interconnections. The data set includes equity (Bitcoin and Standard and Poo...

The catalytic performance of metal oxide materials is profoundly influenced by both chemical composition and surface morphology, particularly at high dopant loadings where metallic clusters can form. Here, we use density functional theory (DFT) to el...

Nanostructured metal assemblies on thin and ultrathin polymeric films enable state of the art technologies and have further potential in diverse fields. Rational design of the structure–function relationship is of critical importance but aggravated b...

The solid base catalysis of sodium salts of Lindqvist-type metal oxide clusters was investigated using a Knoevenagel condensation reaction. We successfully synthesized the sodium salts of Ta and Nb mixed-oxide clusters Na_8−nH_n[(Ta_6−xNb_x)O₁₉]·15H₂O (N...

We review our recent theoretical DFT cluster studies of a variety of industrially relevant catalysts such as TiO₂, γ-Al₂O₃, V₂O₅-WO₃-TiO₂ and Ni/Al₂O₃. Aspects of the metal oxide surface structure and the stability and structure of metal clusters on...

Here, it is shown that the M₃B₁₂ (M = Cu-Au) clusters’ global minima consist of an elongated planar B₁₂ fragment connected by an in-plane linear M₃ fragment. This result is striking since this B₁₂ planar structure is not favored in the bare clu...

In an attempt to expand the library of M₂B₅ bicapped trigonal-bipyramidal clusters with different transition metals, we explored the chemistry of [Cp*WCl₄] with metal carbonyls that enabled us to isolate a series of mixed-metal tungstaboranes with an...

We present an investigation on the structures and chemical bonding of two Bi-doped boron clusters BiB_n⁻ (n = 4, 5) using photoelectron spectroscopy and theoretical calculations. The electron affinities of BiB₄ and BiB₅ are measured to be 2.22(2...

Synthesis, isolation, and structural characterization of unique metal rich diamagnetic cobaltaborane clusters are reported. They were obtained from reactions of monoborane as well as modified borohydride reagents with cobalt sources. For example, the...

The concentrations of heavy metals (As, Ba, Co, Cr, Cu, Mn, Ni, Pb, V, and Zn) in campus dust from kindergartens, elementary schools, middle schools, and universities in the city of Xi’an, China, were determined by X-ray fluorescence spectrometry. Th...