While one might assume that the force to break a chemical bond gives a measure of the bond strength, this intuition is misleading. If the force is loaded slowly, thermal fluctuations may break the bond before it is maximally stretched, and the breaking force will be less than the bond can sustain. Conversely, if the force is loaded rapidly it is more likely that the maximum breaking force is me...

UNLABELLED We perform first-principles calculations of mechanical and electronic properties of silicene under uniaxial strains. Poisson's ratio and the rigidity of silicene show strong chirality dependence under large uniaxial strains. The ultimate strains of silicene with uniaxial strain are smaller than those with biaxial strain. We find that uniaxial strains induce Dirac point deviation from...

From the chemical bond viewpoint, the second order nonlinear optical (NLO) responses of some typical borate crystals with various crystal structures have been quantitatively studied. The correlations between structural characteristics and second order NLO properties of selected borate crystals are discussed. Calculations show that the isolated BO3 infrastructure is advantageous for borate cryst...

This article reports the application of a recently proposed formalism of domain averaged Fermi holes to the problem of the localization of electron pairs in electron localization function (ELF) domains and its possible implications for the electron pair model of chemical bond. The main focus was on the systems, such as H2O or N2, in which the "unphysical" population of ELF domains makes the par...

Molecular surfaces at atomic and subatomic scales are inherently ill-defined. In many computational chemistry problems, interfaces are better represented as volumetric regions than as discrete surfaces. The geometry of this interface is largely defined by electron density and electrostatic potential fields. While experimental measurements such as chemical bond and Van der Waals radii do not dir...

2014 The orbital chemical shift of N.M.R., which measures the weight of non-s states in the chemical bond, can be related directly to the ionicity for tellurium compounds. In a molecular picture of the solid neglecting d states, the shift is a parabolic function of the number of p-electrons in the valence band. This number depends simply on the ionicity for tellurium bonds and can be modified b...

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...

The concept of using single molecules as key building blocks for logic gates, diodes and transistors to perform basic functions of digital electronic devices at the molecular scale has been explored over the past decades. However, in addition to mimicking the basic functions of current silicon devices, molecules often possess unique properties that have no parallel in conventional materials and...

A two-center three-electron 2c-3e bond (hemi-bond) is a non-classical chemical bond, and its existence has been supposed in radical cation clusters with lone pairs. Though the nature of the hemi-bond and its role in the reactivity of radical cations have attracted great interest, spectroscopic observations of hemi-bonded structures have been very scarce. In the present study, the presence of a ...