Related papers: Tetra-bonding of C, N and O at solid surface
The efficiency of optical trapping of ultracold atoms depend on the atomic dynamic dipole polarizability governing the atom-field interaction. In this article, we have calculated the real and imaginary parts of the dynamic dipole…
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)…
Very accurate wave functions are calculated for small transition metal oxide molecules. These wave functions are decomposed using reduced density matrices to study the underlying correlation of electrons. The correlation is primarily of…
We study the interaction of electrons with phonons in strongly correlated solids, having high-T_c cuprates in mind. Using sum-rules, we show that the apparent strength of this interaction strongly depends on the property studied. If the…
In this article, we study the interactions of stable, hadronizing new states, arising in certain extensions of the Standard Model. A simple model, originally intended for stable gluino hadrons, is developed to describe the nuclear…
We present the results of calculations of surface relaxations, energetics, and bonding properties for CaTiO3 (001) and (011) surfaces using a hybrid B3PW description of exchange and correlation. We consider both CaO and TiO2 terminations of…
Fine-structure transitions can be involved in various processes including photon absorption, charge transfer and inelastic collision between ions, electrons and neutral atoms. We present fine-structure excitation and relaxation cross…
By means of a Wannier projection within the framework of density functional theory, we are able to identify the modified c-axis hopping and the energy mismatch between the cation bands as the main source of the $t_{2g}$ splitting around the…
Interactions between molecules and electrode surfaces play a key role in electrochemical processes and are a subject of extensive research, both experimental and theoretical. In this manuscript, we address the water dissociation reaction on…
We simulate the collision of atomic clusters with a weakly attractive surface using molecular dynamics in a regime between soft-landing and fragmentation, where the cluster undergoes large deformation but remains intact. As a function of…
We evaluate the cohesive energies E$_b$ of four systems in which particles move on a cylindrical surface, at fixed distance R from the axis. We find quite nonuniversal dependences of E$_b$ on R. For the Coulomb binding problem, E$_b$ is a…
At a macroscopic level, concepts such as top spin, back spin and rolling are commonly used to describe the collision of balls and surfaces. Each term refers to an aspect of the coupling of rotational motion during the collision of a…
H2O is an important constituent in planetary bodies, controlling habitability and, in geologically-active bodies, plate tectonics. At pressures within the interior of many planets, the H-bonds in H2O collapse into stronger, ionic bonds.…
Recent direct experimental observation of multiple highly-dispersive C$_{60}$ valence bands has allowed for a detailed analysis of the unique photoemission traits of these features through photon energy- and polarization-dependent…
We have studied the effect of including nearest-neighbor, electron-electron interactions, in particular the off-diagonal (non density-density) terms, on the spectra of truncated tetrahedral and icosahedral ``Hubbard molecules,'' focusing on…
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…
We determine the phase-diagram of a one-dimensional system of hard-core lattice bosons interacting via repulsive three-body interactions by analytic methods and extensive quantum Monte-Carlo simulations. Such three-body interactions can be…
We study effective three-particle interactions between valence electrons, which are induced by the core polarization. Such interactions are enhanced when valence orbitals have strong overlap with the outermost core shell, in particular for…
Circularly-polarized (CP) vibrations are the nuclear-motion analog of CP light, emerging in molecules with non-Abelian point-group symmetry that support orthogonal and degenerate vibrational normal modes. Here, we explore the optical…
An interacting pair of chemotactic (anti-chemotactic) active colloids, that can rotate their axes of self-propulsion to align {parallel (anti-parallel)} to a chemical gradient, shows dynamical behaviour that varies from bound states to…