Related papers: Tetra-bonding of C, N and O at solid surface
We present a theoretical investigation of cold reactive and non-reactive collisions of Li and Rb atoms with C$_{2}^{-}$. The potential energy surfaces for the singlet and triplet states of the Li--C$_{2}^{-}$ and Rb--C$_{2}^{-}$ systems…
Understanding and controlling the atomic structure of polar oxide surfaces is essential for unraveling surface reactivilty and designing advanced catalytic materials. Among these, the polar CeO2(100) surface is a prototypical and…
The formation of the four three-ring systems \ce{c-(CH2)_{3-k}(SiH2)_{k}}, ($k=0$: cyclopropane, $k=1$: silirane, $k=2$: disilirane, $k=3$: cyclotrisilane) by addition of methylene and silylene to the double bond in ethene, disilene, and…
This report presents consistent insight into the mechanism behind the unusual behavior of nitride compounds from the perspective of tetrahedron bond formation and its consequence on valence density of states. An extension of the recent…
The reaction dynamics of O(3P) + O2(3Sigma_g-) collisions in the O3(1A') electronic ground state is characterized on a high-level MRCI+Q/aug-cc-pVQZ potential energy surface represented as a reproducing kernel. For the atom exchange…
Atomic-level structure of solids is typically determined by techniques such as X-ray and electron diffraction,1, 2, 3, 4 which are sensitive to atomic positions. It is hardly necessary to mention the impact that these techniques have had on…
We investigate the adsorption of a Ni monolayer on the $\beta$-SiC(001) surface by means of highly precise first-principles all-electron FLAPW calculations. Total energy calculations for the Si- and C-terminated surfaces reveal high Ni-SiC…
Theoretical {\em ab initio} and experimental methods were used to investigate the $x$Bi(Zn,Ti)O$_3$-(1-$x$)PbTiO$_3$ (BZT-PT) solid solution. We find that hybridization between Zn 4$p$ and O 2$p$ orbitals allows the formation of short,…
Bonding in the C$_2$ molecule is investigated with CAS(8,8) wave functions using canonical MOs. In a subsequent step, orthogonal atomic orbitals are constructed by localizing the CASSCF MOs on the two carbon atoms with an orthogonal…
A new approach for determining the binding energies of charged particles, such as ions and electrons, on dielectric surfaces in cryogenic liquids is introduced. The experimental technique outlined in this paper is employed to observe the…
Hydrogen bond is often assumed to be a purely electrostatic interaction between a electron-deficient hydrogen atom and a region of high electron density. Here, for the first time, we directly image hydrogen bond in real space by…
We examine the behavior of spherical silica particles trapped at an air-nematic liquid crystal interface. When a strong normal anchoring is imposed, the beads spontaneously form various structures depending on their area density and the…
Atomic undercoordination fascinates defects, surfaces, and nanostructures in electronic binding energy, lattice oscillation frequency, elasticity and plasticity (IHPR), thermal stability, photon emisibility, reactivity, dielectrics,…
A continuous surface wetting transition, pinned to a solid/liquid/liquid/vapor tetra coexistence point, is studied by x-ray reflectivity in liquid Ga-Bi binary alloys. The short-range surface potential is determined from the measured…
High density polyethylene surfaces were exposed to the atmospheric post-discharge of a radiofrequency plasma torch supplied in helium and oxygen. Dynamic water contact angle measurements were performed to evaluate changes in surface…
Four-body equations in momentum space are solved for neutron-$\He$, proton-$\Hh$, and deuteron-deuteron scattering; all three reactions are coupled. The Coulomb interaction between the protons is included using the screening and…
The binding energy of A3C60, a conductor, is described well by an ionic solid type calculation. This succeeds because there is little overlap between molecular wave functions on neighbouring sites, so that electrons are practically…
A survey is presented of various aspects of the interaction of charged particles with solids. In the framework of many-body perturbation theory, we study the nonlinear interaction of charged particles with a free gas of interacting…
The interaction of hydrogen with many transition metal surfaces is characterized by a coexistence of activated with non-activated paths to adsorption with a broad distribution of barrier heights. By performing six-dimensional quantum…
We present an extensive but concise review of our present understanding, largely based on theory and simulation work from our group, on the equilibrium behavior of solid surfaces and nanosystems close to the bulk melting point. In the first…