Related papers: Thread bonds in molecules
The internal structure of deuterons weakly influences a motion of their center of mass (translational motion). The scenario can be different when the translational wave function has a formal singularity along the line (thread) connecting…
Bulk tellurium (Te) is composed of one-dimensional (1D) helical chains which have been considered to be coupled by van der Waals (vdW) interactions. However, based on first-principles density-functional theory calculations, we here propose…
Band theory predicts an inverse square root van Hove singularity in the tunneling density of states at the minimum energy of an unoccupied subband in a one-dimensional quantum wire. With interactions, an orthogonality catastrophe analogous…
We derive an explicit expression for the quantum conductivity of a molecular wire containing a redox center, which is embedded in an electrochemical environment. The redox center interacts with the solvent, and the average over the solvent…
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…
Water is necessary both for the evolution of life and its continuance. It possesses particular properties that cannot be found in other materials and that are required for life-giving processes. These properties are brought about by the…
The inelastic scattering of electrons which carry current through a single-molecule junction is modeled by a quantum dot, coupled to electron reservoirs via two leads. When the electron is on the dot, it is coupled to a single harmonic…
The network connectivity in liquid water is revised in terms of electronic signatures of hydrogen bonds (HBs) instead of geometric criteria, in view of recent X-ray absorption studies. The analysis is based on ab initio molecular-dynamics…
A long one-dimensional wire with a finite density of strong random impurities is modelled as a chain of weakly coupled quantum dots. At low temperature T and applied voltage V its resistance is limited by "breaks": randomly occuring…
We model the electron clouds of nucleic acids in DNA as a chain of coupled quantum harmonic oscillators with dipole-dipole interaction between nearest neighbours resulting in a van der Waals type bonding. Crucial parameters in our model are…
We consider mechanically generated molecular braids composed of two molecules where long range interactions between them can be considered to be very weak. We describe a model that takes account of the thermal fluctuations of the braid,…
The breakup of liquid threads into smaller droplets is a fundamental problem in fluid dynamics. In this study, we estimate the characteristic wavelength of the breakup process by means of many-body dissipative particle dynamics. This…
One-dimensional (1D) van der Waals (vdW) materials offer nearly defect-free strands as channel material in the field-effect transistor (FET) devices and probably, a better interconnect than conventional copper with higher current density…
The ground-state energy and the density correlation function of the electron liquid in a thin one-dimensional wire are computed. The calculation is based on an approximate mapping of the problem with a realistic Coulomb interaction law onto…
We have studied the bound states of the extra electron in a molecular wire, corresponding to the physical situation of the electron tunneling through the wire. Based on formalism of the scattering operator that accounts for many-electron…
The way atoms attach to each other defines the function(s), e.g., mechanical, optical, electronic, of a given material. The nature of the chemical bond is, therefore, one of the most fundamental issues in materials. Both ionic interactions,…
The phenomenon of electrowetting, i.e., the dependence of the macroscopic contact angle of a fluid on the electrostatic potential of the substrate, is analyzed in terms of the density functional theory of wetting. It is shown that…
The process of interaction between nonlinear waves on a free surface of a nonconducting fluid in a strong tangential electric field is simulated numerically (effects of the force of gravity and capillarity are neglected). It is shown that…
We introduce a theory of chemical bond with a corpuscular picture of electrons. It employs a minimal set of localized electron wave packets with 'floating and breathing' degrees of freedom and the spin-coupling of non-orthogonal…
In molecules like hydrogen, most chemical bonds are formed by sharing two electrons from each atom in the bonding molecular orbital (two-center-two-electron (2c2e) bonding). There are, however, different kinds of chemical bonding. The I3-…