Related papers: Peculiar atomic bond nature in platinum monatomic …
The physical model describing the influence of the electronic subsystem on the properties of one-dimensional chains of metal is presented. It is shown that depending on an interaction potential between atoms in one-dimensional system…
Recent experiments showed that the last, single channel conductance step in monatomic gold contacts exhibits significant fluctuations as a function of stretching. From simulations of a stretched gold nanowire linked to deformable tips, we…
Over the past years, one witnesses a growing interest in flat band (FB) physics which has become a playground for exotic phenomena. In this study, we address the FB superconductivity in onedimensional stub chain. In contrast to the sawtooth…
The electronic and transport properties of atomic-size contacts are analyzed theoretically using a self-consistent tight-binding model. Our results show that, for s-like metals, a sufficiently narrow contact exhibits well defined resonant…
We report a detailed theoretical study of the bonding and conduction properties of an hydrogen molecule joining either platinum or palladium electrodes. We show that an atomic arrangement where the molecule is placed perpendicular to the…
The structural properties of a linear polymer and its evolution in time have a strong bearing on its anisotropic stress response. The mean-square bond length and mean bond angle are the critical parameters that influence the time-varying…
Pauling had proposed that charge is transferred from the more electronegative atom to the less electronegative one during metallic alloying. An expression has recently been derived for the energy of the unlike atom-pair bond using that…
Unusual chemical bonds are proposed. Each bond is almost covalent but is characterized by the thread of a small radius $\sim 0.6\times 10^{-11}$cm, between two nuclei in a molecule. The main electron density is concentrated outside the…
The interplay between band and atomic aspects in materials with co-existing wide-band and flat-band states, or wide-band and effectively dispersionless electronic states is increasingly expected to lead to novel behavior. Using dynamical…
Recent cold atom experiments have observed bad and strange metal behaviors in strongly-interacting Fermi-Hubbard systems. Motivated by these results, we calculate the thermoelectric transport properties of a 2D Fermi-Hubbard system in the…
We found that magnetic ground state of one-dimensional atomic chains of carbon-transition metal compounds exhibit half-metallic properties. They are semiconductors for one spin-direction, but show metallic properties for the opposite…
We test the standard model for the length contraction of a bundle of strings under twist, and find deviation that is significantly greater than typically appreciated and that has a different nature at medium and large twist angles. By…
On the basis of ab-initio simulations, the value of strength of interatomic bonds in one-, two- and three-dimensional carbon crystals is obtained. It is shown that decreasing in dimensionality of crystal gives rise to nearly linear increase…
We introduce a computational approach to estimate the hardness and stiffness of diamond surfaces and nanoparticles by studying their elastic response to atomic nanoindentation. Results of our ab initio density functional calculations…
Important information on momentum resolved low energy charge response can be extracted from anomalous properties of bond stretching in plane phonons observed in inelastic neutron and X-ray scattering in cuprates and some other perovskites.…
Based on first-principles calculations we revealed fundamental properties of infinite and finite size monatomic chains of carbon atoms in equilibrium and under an applied strain. Distributions of bond lengths and magnetic moments at atomic…
The stretching of a polymer chain by a large scale chaotic flow is considered. The steady state which emerges as a balance of the turbulent stretching and anharmonic resistance of the chain is quantitatively described, i.e. the dependency…
The mechanical resistance of a polyethylene strand subject to tension and the way its properties are affected by the presence of a knot is studied using first-principles molecular dynamics calculations. The distribution of strain energy for…
The mechanics of complex soft matter often cannot be understood in the classical physical frame of flexible polymers or rigid rods. The underlying constituents are semiflexible polymers, whose finite bending stiffness ($\kappa$) leads to…
The interaction of electrons with a periodic potential of atoms in crystalline solids gives rise to band structure. The band structure of existing materials can be measured by photoemission spectroscopy and accurately understood in terms of…