Related papers: Tetra-bonding of C, N and O at solid surface
Dispersion relations for the spectra of surface electron states on a dynamically deformed adsorbed surface of a monocrystal with the Zinc blende structure are received. It is established that the dependences of the band gap width and of the…
Ultracold collisions between Cs atoms and Cs2 dimers in the electronic ground state are observed in an optically trapped gas of atoms and molecules. The Cs2 molecules are formed in the triplet ground state by cw-photoassociation through the…
The static and dynamic properties of the alkaline-earth atoms in their metastable state are computed in a configuration interaction approach with a semi-empirical model potential for the core. Among the properties determined are the scalar…
Optical binding is a form of light-mediated forces between elements of matter which emerge in response to the collective scattering of light. Such phenomenon has been studied mainly in the context of equilibrium stability of dielectric…
We revisit the derivation of multipole contributions to the atom-wall interaction previously presented in [G. Lach et al., Phys. Rev. A 81, 052507 (2010)]. A careful reconsideration of the angular-momentum decomposition of the second-,…
Results. We consider the problem of isotropic collisions between an alkali atom and neutral hydrogen. We calculate the collisional tensorial components of general p and s-states, characterized by their effective principal quantum number…
Hydrogen addition and abstraction reactions play an important role as surface reactions in the buildup of complex organic molecules in the dense interstellar medium. Addition reactions allow unsaturated bonds to be fully hydrogenated, while…
We present a density-functional theory trend study addressing the binding of the trans-cis conformational switch azobenzene (C6H5-N=N-C6H5) at three coinage metal surfaces. From the reported detailed energetic, geometric, and electronic…
Extensive density-functional calculations are performed for chemisorption of atoms in the three first periods (H, B, C, N, O, F, Al, Si, P, S, and Cl) on the polar TiC(111) surface. Calculations are also performed for O on TiC(001), for…
Astrochemical surface reactions are thought to be responsible for the formation of complex organic molecules, which are of potential importance for the origin of life. In a situation, when the chemical composition of dust surfaces is not…
We provide a systematic test of empirical theories of covalent bonding in solids using an exact procedure to invert ab initio cohesive energy curves. By considering multiple structures of the same material, it is possible for the first time…
The influence of spin-orbit interaction on chemical bonds in elemental solids and homonuclear dimers is analyzed by means of density-functional-theory calculations. Employing highly precise all-electron full-potential methodology, our…
Plasma-activated bonding of SiCN films offers high bonding strength at the hybrid-bonding interface, thereby enhancing mechanical reliability. Although experimental studies have shown that the interfacial bonding properties of SiCN films…
Recent photoemission experiments have shown strong surface modifications in the spectra from vanadium oxides as (V,Cr)_2O_3 or (Sr,Ca)VO_3. The effective mass is enhanced at the surface and the coherent part of the surface spectrum is…
We demonstrate that variations in molecular chemisorption energy on different metals, different surface terminations, and different strain conditions can be accounted for by orbital-specific changes in the substrate electronic structure.…
Pairing of $\pi$ electronic state structures with functional or metallic atoms makes them possible to engineer physical and chemical properties. Herein, we predict the reorientation of magnetization of Co on hexagonal BN (h-BN) and graphene…
The electronic structure of the corundum-type transition-metal oxides V2O3 and Ti2O3 is studied by means of the augmented spherical wave method, based on density-functional theory and the local density approximation. Comparing the results…
Correlation functions of hadrons can be accessed in high-energy collisions of atomic nuclei, revealing information about the underlying interaction. This work complements experimental efforts to study nucleon-deuteron $Nd$ -- with $N=p$…
The description of the chemical bond between a solid surface and an atom or a molecule is the fundamental basis for understanding a broad range of scientific problems in heterogeneous catalysis, semiconductor device fabrication, and fuel…
We first argue that the covalent bond and the various closed-shell interactions can be thought of as symmetry broken versions of one and the same interaction, viz., the multi-center bond. We use specially chosen molecular units to show that…