Density functional theory (DFT) based calculations have been performed to examine the relaxations of tautomers of 4–hydroxy–6–methylpyridin–2(1H)–one (MPO), as a representative of pyridinone derivatives, at the fullerene (C60) surfaces. Optimized molecular properties including energies, dipole moments and atomic scale quadrupole coupling constants (CQ) have been e...

We report the first XPS data for ammonia adsorption, condensation and decomposition on a W( 110) surface. Monolayer, “second layer” and multilayer NH, as well as NH,, NH and N’ species can be characterized by a specific N( 1 s) electron binding energy. We discuss the observed binding energies within a thermodynamic framework, using the “equivalent core approximation”. This model has been previo...

The subject of this thesis is investigation of the morphology of a crystal surface by means of statistical mechanics and Monte Carlo simulations. We employ solid-on-solid models, modified to include the effects of corner and edge energies of faceted surfaces. We also account for surface configurational entropy associated with various surface configurations (colonies of facets). This is an exten...

This paper presents a comparison of the bulk structure, cleavage energies, and local densities of states of solid NaAlH4 calculated using several different density functional theory methodologies. Good agreement is obtained for the bulk crystal structure. Larger differences become apparent for the calculated surface energies and local densities of states. The (001) NaAlH4 surface is clearly ide...

Atomistic simulation techniques have been employed to investigate the effect of molecular adsorption of water on the low-index surfaces of calcite, aragonite, and vaterite. Calculated surface and hydration energies agree with experiment and previous calculations where available. Known experimental surface features are reproduced, i.e., 1 × 1 symmetry and structural features of the calcite {101h...

—The surface energies, tensions and structures of the (111) and (110) surfaces of CaF2 , SrF2, BaF2 and U 0 2 , Th0 2 , Pr0 2 , Pu0 2 , Ce0 2 have been calculated using an ionic shell model. The surface energies for the natural cleavage plane (111) are compared with the available experimental data and agree well. The surface tensions indicate a compressive stress in both surfaces. The surface s...

Ab initio electronic-structure calculations of surface catalysis often give changes P0.1 eV for activation energies of intermediate steps when the surface structure or composition is varied, yet P50-fold change in activity according to naive interpretation of the Arrhenius formula is usually not seen in corresponding experiments. To quantitatively analyze this sensitivity inconsistency between ...

The contribution of acid–base (AB) (polar) interactions to the total interaction energy between membranes and colloids was investigated. The surface energetics of several membranes and colloids were evaluated using the Lifshitz–van der Waals acid-base approach. This provides the van der Waals (LW) and polar interaction energies between various surfaces from measurements of contact angles of dif...