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The initial stages of the hydration process have been simulated on a single-Ca(I) terminated hydroxyapatite (0001) surface in step-by-step fashion using periodic slab density functional theory (DFT). Adsorption configurations and energetic properties have been described at different H(2)O coverage. At low H(2)O coverage, oxygen prefers to form CaO bonds(More)
Nanoscale superlattices of samarium-doped ceria layers with varying doping levels have been recently proposed as a novel fuel cell electrolyte. We calculate the equilibrium composition profile across the coherent {100} interfaces present in this system using lattice-gas Monte Carlo simulations with long-range interactions determined from electrostatics and(More)
First-principles modeling combined with experimental methods were used to study hydroxyapatite in which Sr2+ is substituted for Ca2+. Detailed analyses of cation-oxygen bond distributions, cation-cation distances, and site 1-oxygen polyhedron twist angles were made in order to provide an atomic-scale interpretation of the observed structural modifications.(More)
We report the solution of the c(4 x 2) reconstruction of SrTiO(3) (001), obtained through a combination of high-resolution transmission electron microscopy, direct methods analysis, and density functional theory. The structure is characterized by a single overlayer of TiO(2) stoichiometry in which TiO(5) polyhedra are arranged into edge-shared structures,(More)
Oxide surfaces are important for applications in catalysis and thin film growth. An important frontier in solid-state inorganic chemistry is the prediction of the surface structure of an oxide. Comparatively little is known about atomic arrangements at oxide surfaces at present, and there has been considerable discussion concerning the forces that control(More)
The electronic structure of Ti-substituted hydroxyapatite is investigated using density functional theory within a periodic slab model. Two sorption mechanisms have been considered: i.e., Ti(4+) and Ti(OH)(2)(2+) as the likely species to exchange with Ca(2+). Ti(4+) has a small ionic radius compared to Ca(2+) and can dope into both distinct sites, showing(More)
We have recently reported structure solutions for the (2 · 1) and c(4 · 2) reconstructions of SrTiO 3 (0 0 1) based on high-resolution electron microscopy, direct methods analysis of diffraction data and density functional theory. Both reconstructions were found to be TiO 2-rich and feature a single overlayer of TiO 2 stoichiometry on top of a bulk-like TiO(More)
Characterization of lead substitution for calcium in hydroxyapatite (CaHA) is carried out, using experimental techniques and Density Functional theoretical (DFT) analyses. Theoretical modeling is used to obtain information of the Pb chemical environment for occupancy at either Ca(I) or Ca(II) sites of CaHA. Effects of the larger ionic radius of Pb(+2)(More)
Transmission electron diffraction (TED) combined with direct methods have been used to study the sqrt[3]xsqrt[3]R30 degrees reconstruction on the polar (111) surface of MgO and refine the valence charge distribution. The surface is nonstoichiometric and is terminated by a single magnesium atom. A charge-compensating electron hole is localized in the next(More)