The structure and surface energies of the cleaved, reconstructed, and fully hydroxylated (001) a-quartz surface of various thicknesses are investigated with periodic density functional theory (DFT). The properties of the cleaved and hydroxylated surface are reproduced with a slab thickness of 18 atomic layers, while a thicker 27-layer slab is necessary for the reconstructed surface. The perform...

We study the dissociative dynamics of O(2) molecules on the Ag(100) surface. Initially, the impinging molecules are either in the spin-triplet ground state or in the spin-singlet excited state. The molecule-surface interaction is obtained in each case by constructing the six-dimensional potential energy surface (PES) from the interpolation of the energies calculated with spin-polarized and non-...

An interaction potential at different orientation for the CH4 and CO2 complex was derived at theB3LYP level of theory and 6-31+G* basis sets. The potential energy surface was computed on somemolecular geometries. The complete basis set limit of the interaction energies were fitted to wellknownanalytical functions. To determine the second virial coefficients B, U(r) is used to obtain themodel’s ...

We perform first-principles calculations of the surface and bulk wave functions of the Cu(111) surface and their hybridization energies to a Co adatom, including the potential scattering from the Co. By analyzing the calculated hybridization energies, we find the bulk states dominate the contribution to the Kondo temperature, in agreement with recent experiments. Furthermore, we also calculate ...

We analyze the growth stability of an epitaxial strained film on a flat substrate by the elastic Green’s function force monopole approach. We calculate and compare the strain energies and growth instability of three different forms of surface undulations: sinusoidal waviness, surface faceting and island formation. In general, the instability occurs beyond a critical length scale, in agreement w...

Pt-modified NiAl is widely used as a coating material in industry. In this study, the surface energies of NiAl with and without Pt are investigated using first-principles calculations. The presence of Pt in NiAl takes the surface electronic states to higher energies, resulting in an increased surface energy, which explains some of the beneficial effects of Pt on the oxidation resistance of NiAl...

We examine the relative stability and adhesion of nonstoichiometric (polar) Al/WC interfaces and WC(0001) surfaces using Density Functional Theory as implemented in a planewave, pseudopotential formalism. Relaxed atomic geometries and the ideal work of adhesion were calculated for six different interfacial structures, taking into account both Wand C-terminations of the carbide. Based on the sur...

In this study, the effects of fluorine treatment on surface properties, surface free energies, and dielectric constants of polyimide thin films were studied using X-ray photoelectron spectroscopy, contact angles, and dielectric characteristics, respectively. The glass transition temperature of fluorinated polyimide film gradually decreases with increasing fluorine pressure. The surface free ene...