Related papers: High-bias stability of monatomic chains
We study the stability and structure of self-assembled atomic chains on Si(111) induced by monovalent, divalent and trivalent adsorbates, using first-principles total-energy calculations and scanning tunneling microscopy. We find that only…
Molecular dynamics calculations revealed that the temperature of operation and the applied tensile force (f) determine not only the kinetics but also the mode and duration of Au nanowire breaking. In the tensile force range of 0.018 and 0.1…
We study two correlated electrons in a nearest neighbour tight- binding chain, with both on site and nearest neighbour interaction. Both the cases of parallel and antiparallel spins are considered. In addition to the free electron band for…
Fe-based devices are widely used in spintronics because of high spin-polarization and magnetism. In this work, free-standing Fe atomic chains were proposed to be used as the thinnest wires to generate spin-polarized currents due to the…
The phenomenon of PT (parity- and time-reversal) symmetry breaking is conventionally associated with a change in the complex mode spectrum of a non-Hermitian system that marks a transition from a purely oscillatory to an exponentially…
Coherent spin-dependent electronic transport is investigated in a molecular junction made of polymeric chain attached to ferromagnetic electrodes (Ni and Co, respectively). Molecular system is described by a simple Huckel model, while the…
The realization of molecular-based electronic devices depends to a large extent on the ability to mechanically stabilize the involved molecular bonds, while making use of efficient resonant charge transport through the device. Resonant…
We performed density functional theory and tight-binding molecular dynamics calculations to investigate the formation of suspended linear atom chains when stretching gold nanowires along the [110] crystal orientation. We determined that…
Raman scattering measurements indicate that cis-bridged chains are retained in AuF3 even at a compression of 45 GPa - in contrast to meta-GGA calculations suggesting that structures with such motifs are thermodynamically unstable above 4…
We perform a detailed analysis of high-order harmonic generation in diatomic molecules within the strong-field approximation, with emphasis on quantum-interference effects. Specifically, we investigate how the different types of electron…
A ring-shaped array of Bose-Einstein condensed atomic gases can display circular currents if the relative phase of neighboring condensates becomes locked to certain values. It is shown that, irrespective of the mechanism responsible for…
When exposed to strong shearing, the particles in a crystal will rearrange and ultimately, the crystal will break by forming large nonaffine defects. Even for the initial stage of this process, only little effort has been devoted to the…
We consider ideal chains in a hypercubic lattice \mathbb{Z}^{d}, d\geq3, with a fixed ratio m of self-intersection per monomer. Despite the simplicity of the geometrical constraint, this model shows some interesting properties, such as a…
We present results of molecular dynamics simulations of strong, flexible polyelectrolyte chains in solution with added salt. The effect of added salt on the polyelectrolyte chain structure is fully treated for the first time as a function…
Coherent charge transfer in a linear array of tunnel-coupled quantum dots, electrostatically coupled to external gates, is investigated using the Bethe ansatz for a symmetrically biased Hubbard chain. Charge polarization in this correlated…
We address the question of whether atomic bound states begin to stabilize in the short ultra-intense field limit. We provide a general theory of ionization probability and investigate its gauge invariance. For a wide range of potentials we…
The radius of gyration of a polymer chain immersed in a low molecular weight solvent is known to vary monotonically with the solvent quality. Here, we consider the behavior of a chain immersed in a high molecular weight solvent (polymer…
The effective barrier height between an electrode and a ferroelectric (FE) depends on both macroscopic electrical properties and microscopic chemical and electronic structure. The behavior of a prototypical electrode/FE/electrode structure,…
Understanding current-induced bond rupture in single-molecule junctions is both of fundamental interest and a prerequisite for the design of molecular junctions, which are stable at higher bias voltages. In this work, we use a fully quantum…
Electron accumulation in interatomic regions is a fundamental quantum phenomenon dictating chemical bonding and material properties, yet its origin remains elusive across disciplines. Here, we report a quantum accumulation effect --…