Related papers: Tetra-bonding of C, N and O at solid surface
Investigating atom-surface interactions is the key to an in-depth understanding of chemical processes at interfaces, which are of central importance in many fields -- from heterogeneous catalysis to corrosion. In this work, we present a…
Nucleon transfer reactions in low-energy deuteron-deuteron scattering are described by solving exact four-particle equations in momentum space. The Coulomb interaction between the protons is included using the screening and renormalization…
We observe the direct excitation of pairs of Cs atoms from the ground state to molecular states correlating asymptotically to $ns\,n'f$ asymptotes. The molecular resonances are interpreted as originating from the dipole-quadrupole…
Angle-resolved ultraviolet photoemission spectra are interpreted by combining the energetics and spatial properties of the contributing states. One-step calculations are in excellent agreement with new azimuthal experimental data for…
First, we present a two-dimensional lattice gas model with anisotropic interactions which explains the experimentally observed transition from a dominant c(2x2) ordering of the CdTe(001) surface to a local (2x1) arrangement of the Cd atoms…
The irrotational nature of superfluid helium was discovered through its decoupling from the container under rotation. Similarly, the resonant period drop of a torsional oscillator (TO) containing solid helium was first interpreted as the…
The perovskite-like compounds ACu3Ru4O12 (A=Na,Ca,Sr,La,Nd) are studied by means of density functional theory based electronic structure calculations using the augmented spherical wave (ASW) method. The electronic properties are strongly…
We report static and dynamic first-principles calculations that provide atomistic pictures of the initial stage of the oxidation processes occurring at the ($11\bar20$) surface of 4H-SiC. Our results unveil reaction pathways and their…
In this paper we develop a thermodynamic perturbation theory for two site associating fluids which exhibit bond cooperativity. We include both steric hindrance and ring formation such that the equation of state is bond angle dependent. Here…
The Carbon-Nitrogen-Oxygen (CNO) cycle is fundamental to the process of hydrogen burning in stars, serving as a pivotal mechanism. At its core, the primary reaction involves the radiative capture of a proton by $^{12}$C, crucially…
A simple theory is proposed for the dispersive molecular binding of unusually high magnitude due to an enhanced polarizability. Two alternative ways have so far been considered in the literature leading to the polarizability enhancement:…
Adsorption of benzene on the Si(100) surface is studied from first principles. We find that the most stable configuration is a tetra-$\sigma$-bonded structure characterized by one C-C double bond and four C-Si bonds. A similar structure,…
A scattering resonance is one of the most striking quantum effects in low-temperature molecular collisions. Predicted decades ago theoretically, they have only been resolved experimentally for systems involving at most four atoms. Extension…
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,…
A microscopically resolved picture of energy flow in atom-diatom collisions is essential for understanding the non-equilibrium chemistry in rarefied and hypersonic gas flow. Here, a comprehensive ensemble of quasi-classical trajectories on…
Understanding the nature of strongly correlated states in flat-band materials (such as moir\'e heterostructures) is at the forefront of both experimental and theoretical pursuits. While magnetotransport, scanning probe, and optical…
Using the multipolar expansion of the electrostatic energy, we have characterized the asymptotic interactions between an oxygen atom O$(^3P)$ and an oxygen molecule O$_2(^3\Sigma_g^-)$, both in their electronic ground state. We have…
Analyses of high energy elastic pp and $\bar pp$ scattering data from CERN ISR and SPS Collider seem to provide strong evidence in favor of the gauged nonlinear sigma-model of the nucleon. This model describes the nucleon as a topological…
We present results of ab initio theoretical investigations of the excitation spectra of correlated electrons in metals (Al, K, and Li) and their interplay with inelastic scattering experiments. We resolve various anomalies contained in the…
We employ a fully relativistic coupled-cluster theory to calculate the ground-state electric dipole polarizability and electron correlation energy of superheavy elements Cn, Nh$^+$ and Og. To assess the trend of electron correlation as…