Related papers: Metallic bonds become molecular-like in atomic-siz…
Isolated atoms as well as molecules at equilibrium are presumed to be simple from the point of view of quantum computational complexity. Here we show that the process of chemical bond formation is accompanied by a marked increase in the…
Atomic-sized lead (Pb) contacts are deposited and dissolved in an electrochemical environment, and their transport properties are measured. Due to the electrochemical fabrication process, we obtain mechanically unstrained contacts and…
High entropy alloys add a new dimension, atomic-scale randomness and the associated scale-dependent composition fluctuations, to the traditional metallurgical axes of time-temperature-composition-microstructure. Alloy performance is…
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…
The binding energy of A3C60, a conductor, is described well by an ionic solid type calculation. This succeeds because there is little overlap between molecular wave functions on neighbouring sites, so that electrons are practically…
Thermopower of molecular junctions is sensitive to details in the junction and may increase, decrease, or saturate with increasing chain length, depending on the system. Using McConnell's theory for exponentially suppressed transport…
Coherent superposition of electronic states, created by ionizing a molecule, can initiate ultrafast dynamics of the electron density. Correlation between nuclear and electron motions, however, typically dissipates the electronic coherence…
We demonstrate that a weak disorder in atomic positions introduces spatially localized optical modes in a dense three-dimensional ensemble of immobile two-level atoms arranged in a diamond lattice and coupled by the electromagnetic field.…
The effect on molecular transport due to chemical modification of the metal-molecule interface is investigated, using as an example the prototypical molecular device formed by attaching a p-disubstituted benzene molecule onto two gold…
The covalent-like characteristics of hydrogen bonds offer a new perspective on intermolecular interactions. Here, using density functional theory and post-Hartree-Fock methods, we reveal that there are two bonding molecular orbitals (MOs)…
A correlation is established between the macro-scale friction regimes of metals and a transition between two dominant atomistic mechanisms of deformation. Metals tend to exhibit bi-stable friction behavior -- low and converging or high and…
A double-index atomic partitioning of the molecular first-order density matrix is proposed. Contributions diagonal in the atomic indices correspond to atomic density matrices, whereas off-diagonal contributions carry information about the…
In contrast to silicon-based transistors, single molecule junctions can be gated by simple mechanical means. Specifically, charge can be transferred between the junction's electrodes and its molecular bridge when the interelectrode distance…
Metallenes are atomically thin two-dimensional (2D) materials lacking a layered structure in the bulk form. They can be stabilized by nanoscale constrictions like pores in 2D covalent templates, but the isotropic metallic bonding makes…
We demonstrate a theoretical analysis concerning the geometrical structures and electrical conduction of infinite monatomic gold and aluminum wires in the process of their elongation, based on first-principles molecular-dynamics simulations…
In granular media, the presence of even small amounts of interparticle cohesion manifests as an increase in the bulk strength and stiffness, effects that are typically associated with an increase in the average number of constraints per…
Machine learning is used to approximate the kinetic energy of one dimensional diatomics as a functional of the electron density. The functional can accurately dissociate a diatomic, and can be systematically improved with training. Highly…
Along with high strength, plasticity is what makes metals so widely usable in our material world. Both strength and plasticity properties of a metal are defined by the motion of dislocations - line defects in the crystal lattice that divide…
Micro-/nanomechanical mass sensors are capable to quantitatively determine molecule mass from only first three (two) measured cantilever (bridge) resonant frequencies. However, in liquid solutions that are relevant to most of the biological…
The electronic structure of heavy elements, when described in a space-time which the metric is affected by the electromagnetic interaction, presents instabilities. These instabilities increase with the atomic number, and above a critical…