In this work, we report results of calculations based on the density functional theory of different species metal-ozone, containing mercury, silver and gold. The chosen species range from small molecules and large transition-metal containing ozone with mercury, silver and gold complexes. A comparative analysis of the description of the metal-oxygen bond obtained by different methodologies is pr...

One of the prototype compounds for metal−metal multiple bonding, the Re[2]Cl[8][2-] ion, has been studied theoretically using multiconfigurational quantum chemical methods. The molecular structure of the ground state has been determined. It is shown that the effective bond order of the Re−Re bond is close to three, due to the weakness of, in particular, the δ bond. The electronic spectrum has b...

A new structure design of bond pad is proposed to reduce its parasitic capacitance in general CMOS processes without extra process modification. The proposed bond pad is constructed by connecting multilayer metals and inserting additional diffusion layers into the substrate below the metal layers. The metal layers except top metal layer are designed with special patterns, which have smaller are...

The bonding in monomeric and dimeric molecular compounds of Cr, Mo, W and U is explored using the Quantum Theory of Atoms-in-Molecules (QTAIM). The metal-ligand and metal-metal bond critical point properties ρb, ∇(2)ρb and Hb, and also the bond delocalisation indices δ(A, B), are correlated with the data from previous Ziegler-Rauk energy decomposition studies of the same systems. For M2X6 (M = ...

Using van der Waals-corrected density functional theory and a local chemical bond analysis, we study and explain trends in the binding between CO2 and open-metal coordination sites within a series of two metal-organic frameworks (MOFs), BTT, and MOF-74 for Ca, Mg, and nine divalent transition-metal cations. We find that Ti and V result in the largest CO2 binding energies and show that for these...

OBJECTIVE The purpose of this study was to evaluate the effects of three different surface conditioning methods on the shear bond strength (SBS) of metal brackets bonded directly to gold alloy with chemically cured resin. METHODS Two hundred ten type III gold alloy specimens were randomly divided into six groups according to the combination of three different surface conditioning methods (alu...

The report by Kubas and co-workers in 1984 of a metal complex with dihydrogen as a ligand heralded the advent of a new era in organometallic and inorganic chemistry. Hydrogenations are a cornerstone of homogeneous catalysis, so reactions of metal complexes with H2 had been studied for decades, but the idea that H2 could bind to the metal as a ligand, without complete cleavage of the H H bond to...

Objective: To evaluate the shear bond strength of lingual orthodontic brackets with resin or metal pads, the location of bond failure and the adhesive remnant index (ARI). Methods: A total of 40 extracted upper premolars were randomly divided into two groups of 20 each: bonding with brackets having (1) pads with extended resin directly on the lingual surface of teeth, and (2) pads with metal...

BACKGROUND An optimum bond strength at the resin-metal interface of a prosthesis is essential to the success of that prosthesis. Silicoater MD and Kevloc are two systems used to increase bond strength at the resin-metal interface. This study investigated the effect that surface pretreatment and chemical shelf life had on the bond strength of silicoated samples and compared the shear bond streng...