Piotr M. Kowalski

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The dynamics of an F center created by an oxygen vacancy on the TiO₂(110) rutile surface has been investigated using ab initio molecular dynamics. These simulations uncover a truly complex, time-dependent behavior of fluctuating electron localization topologies in the vicinity of the oxygen vacancy. Although the two excess electrons are found to populate(More)
We investigate the importance of the far red wing of the Lyman α line of hydrogen in the atmospheres of cool white dwarfs of pure hydrogen composition. We find that this absorption process dominates all important sources of opacity in the blue part of the optical spectrum of these stars. Our successful fits to the spectra of cool DA/DC white dwarfs indicate(More)
Aims. We discuss the importance of pure hydrogen white dwarf atmosphere models with Ly-α far red wing opacity in the analysis of the white dwarf cooling sequence of the globular cluster NGC 6397. Methods. Our recently improved atmosphere models account for the previously missing opacity from the Ly-α hydrogen line broadened by collisions of the absorbing(More)
We report the vibrational properties of H(4)SiO(4), D(4)SiO(4), H(6)Si(2)O(7), and H(6)Si(3)O(9) in aqueous solution at 300 K and 1000 K, obtained from the combination of ab initio molecular dynamics (MD) and a mode-decomposition approach. This combination yields vibrational subspectra for selected vibrational modes at finite temperatures. We also performed(More)
There are several ways planets can survive the giant phase of the host star, hence one can consider the case of Earth-like planets orbiting white dwarfs. As a white dwarf cools from 6000 K to 4000 K, a planet orbiting at 0.01 AU from the star would remain in the continuous habitable zone (CHZ) for about 8 Gyr. Polarisation due to a terrestrial planet in the(More)
The adsorption of CO on the rutile TiO(2)(110) surface was investigated using He atom scattering (HAS), high resolution electron energy loss spectroscopy (HREELS), thermal desorption spectroscopy (TDS), and different types of ab initio electronic structure calculations. The experimental and theoretical results allow to put forward a consistent picture for(More)
In situ neutron and synchrotron X-ray diffraction studies demonstrate that SrUO4 acts as an oxygen transfer agent, forming oxygen vacancies under both oxidizing and reducing conditions. Two polymorphs of SrUO4 are stable at room temperature, and the transformation between these is observed to be associated with thermally regulated diffusion of oxygen ions,(More)
Uranium compounds α-Ba2[UO2(PO4)2] (1), β-Ba2[UO2(PO4)2] (2), and Ba2[UO2(AsO4)2] (3) were synthesized by H3BO3/B2O3 flux reactions, though boron is not incorporated into the structures. Phases 1 and 2 are topologically identical, but 1 is heavily distorted with respect to 2. An unusual UO7 pentagonal bipyramid occurs in 1, exhibiting a highly distorted(More)
Ability to perform a feasible and reliable computation of thermochemical properties of chemically complex actinide-bearing materials would be of great importance for nuclear engineering. Unfortunately, density functional theory (DFT), which on many instances is the only affordable ab initio method, often fails for actinides. Among various shortcomings, it(More)
Under ambient conditions, almost all metals are coated by an oxide. These coatings, the result of a chemical reaction, are not passive. Many of them bind, activate and modify adsorbed molecules, processes that are exploited, for example, in heterogeneous catalysis and photochemistry. Here we report an effect of general importance that governs the bonding,(More)