Related papers: Is the protactinium(V) mono-oxo bond weaker than w…
Protactinium ($Z$ = 91) is a very rare actinide with peculiar physico-chemical properties. Indeed, although one may naively think that it behaves similarly to either thorium or uranium by its position in the periodic table, it may in fact…
Metal atomic chains have been reported to change their electronic or magnetic properties by slight mechanical stimulus. However, the mechanical response has been veiled because of lack of information on the bond nature. Here, we clarify the…
We report a significantly stronger suppression of the phonon contribution to the thermal conductivity in VOx than can be accounted for by disorder of the 16 % atomic vacancies present in VO. Since the transition from localized to itinerant…
Unlike conventional thought, the H-O bond is flexible, instead, and sensitive to perturbation. This exercise empowers the electron and phonon spectroscopies with the Tight-binding approach, enabling a referential database to synchronically…
Chemical bonds are considered in light of correlation of valence electrons that is strengthened when the bond is dissociated. In the framework of the unrestricted Hartree-Fock single-reference version of the configuration interaction…
There are views prevalent in the noncovalent chemistry literature that i) the O atom in molecules cannot form a chalcogen bond, and ii) if formed, this bond is very weak. We have shown in this study that these views are not necessarily true…
We present a study of site and bond percolation on periodic lattices with 3 nearest neighbors per site. We have considered 3 lattices, with different symmetries, different underlying Bravais lattices, and different degrees of longer-range…
The bond-valence model is a standard way to estimate bond strengths in crystals, but its exponential dependence on bond length has lacked a derivation from a specific physical interaction. We show that this form emerges as the leading-order…
Phonons change remarkable the interatomic bond length in solids and this work suggest a novel method how this behavior can be displayed and analyzed. The bond-length spectrum is plotted for each of the different atomic bonding types. When…
The packing order of molecules and the distance between adjacent oxygen atoms (dOO) in water and ice are most basic yet puzzling. Here we present a scaling solution for this purpose based only on the mass density (gcm-3), (Equation) where…
Calculations of the conductance of a carbon nanotube (CNT)-molecule-CNT structure are in agreement with experimental measurements [1]. The features in the transmission correspond directly to the features of the isolated molecular orbitals.…
Coulomb repulsion between the unevenly-bound bonding and nonbonding electron pairs in the O:H-O hydrogen-bond is shown to originate the anomalies of ice under compression. Consistency between experimental observations, density functional…
In this short note we consider mixed short-long range independent bond percolation models on $\Z^{k+d}$. Let $p_{uv}$ be the probability that the edge $(u,v)$ will be open. Allowing a $x,y$-dependent length scale and using a multi-scale…
Sacrificial bonds and hidden length in structural molecules account for the greatly increased fracture toughness of biological materials compared to synthetic materials without such structural features, by providing a molecular-scale…
We consider two-dimensional critical bond percolation. Conditioned on the existence of an open circuit in an annulus, we show that the ratio of the expected size of the shortest open circuit to the expected size of the innermost circuit…
The transition metal-oxygen bond appears very prominently throughout chemistry and solid-state physics. Many materials, from biomolecules to ferroelectrics to the components of supernova remnants contain this bond in some form. Many of…
An effective Hamiltonian is considered for hydrogen bonding between two molecules due to the quantum mechanical interaction between the orbitals of the H-atom and the donor and acceptor atoms in the molecules. The Hamiltonian acts on two…
We investigate oriented bond-site percolation on the planar lattice in which entire columns are stretched. Generalising recent results by Hil\'ario et al., we establish non-trivial percolation under a $(1+\varepsilon)$-th moment condition…
We study the phase stability, mechanical, electronic, optical properties and Vicker's hardness of the newly predicted layered compound V4SiC3 using the first-principles method. This hypothetical compound is found to possess higher bulk…
We consider Bernoulli bond percolation on oriented regular trees, where besides the usual short bonds, all bonds of a certain length are added. Independently, short bonds are open with probability $p$ and long bonds are open with…