Multilayer adsorption of water at a rutile TiO2)(110) surface: towards a realistic modeling by molecular dynamics

We present a model combining ab initio concepts and molecular dynamics simulations for a more realistic treatment of complex adsorption processes. The energy, distance, and orientation of water molecules adsorbed on stoichiometric and reduced rutile TiO(2)(110) surfaces at 140 K are studied via constant temperature molecular dynamics simulations. From ab initio calculations relaxed atomic geometries for the surface and the most probable adsorption sites were derived. The study comprises (i) large two-dimensional surface supercells, providing a realistically low concentration of surface oxygen defects, and (ii) a water coverage sufficiently large to model the onset of the growth of a bulk phase of water on the surface. By our combined approach the influence of both, the metal oxide surface, below, and the bulk water phase, above, on the water molecules forming the interface between the TiO(2) surface and the water bulk layer is taken into account. The good agreement of calculated adsorption energies with experimental temperature programmed desorption spectra demonstrates the validity of our model.     

Chlorofluorieren mit Trifluormethylhypochlorit CF3OCl. Darstellung und spektroskopische Charakterisierung von Trifluormethyliodchloridfluorid CF3I(Cl)F

Chlorofluorinate with Trifluoromethylhypochlorite CF₃OCl. Preparation and Spectroscopic Characterization of Trifluormethyliodinechloridefluoride CF₃I(Cl)F The preparation of a new iodine(III) compound, trifluormethyliodinechloridefluoride CF₃I(Cl)F, via oxidative addition of trifluoromethylhypochlorite CF₃OCl to trifluoromethyliodide CF₃I is described. The thermolabile compound has been characterized by i.r., Raman, ¹⁹F NMR, and mass spectroscopy.     

Darstellung von Trifluormethylhalogen-Iodaten(I) des Typs (CH3)4N+CF3IX− (X = F,Cl, Br) und Trifluormethyltrifluormethoxyiodat(I) (CH3)4N+CF3IOCF3−

Preparation of Trifluormethylhalogen Iodate(I) Salts (CH₃)₄N⁺CF₃IX^? (X = F, Cl, Br) and Trifluormethyltrifluormethoxy Iodate(I) (CH₃)₄N⁺CF₃IOCF₃^? We describe the preparation of new trifluormethyliodate(I) salts CF₃IX^? (X = F, Cl, Br, OCF₃). (CH₃)₄N⁺CF₃ICl^? and (CH₃)₄N⁺CF₃IBr^? are obtained via addition of CF₃I with the corresponded tetramethylammonium halogenide. (CH₃)₄N⁺CF₃IOCF₃^? is synthesized by comproportionation of (CH₃)₄N⁺CF₃ICl^? with CF₃OCl under formation of Cl₂ at ?78°C. (CH₃)₄N⁺CF₃IF^? is formed either, through thermolysis of (CH₃)₄N⁺ CF₃IOCF₃^? under separation of COF₂, or reaction of CF₃I with (CH₃)₄N⁺ OCF₃^?. The thermolabile compounds have been characterized by i.r., Raman, ¹⁹F-, ¹³C NMR spectroscopy.     

Sub-Doppler Rydberg spectroscopy by laser-induced two-step recombination at the ESR

For the first time, laser induced radiative electron capture (LIREC) has been combined with sub-Doppler two-photon spectroscopy between Rydberg states of hydrogen-like argon. This revised version was published online in July 2006 with corrections to the Cover Date.     

Multiresolution schemes for strongly degenerate parabolic equations in one space dimension

An adaptive finite volume method for one‐dimensional strongly degenerate parabolic equations is presented. Using an explicit conservative numerical scheme with a third‐order Runge‐Kutta method for the time discretization, a third‐order ENO interpolation for the convective term, and adding a conservative discretization for the diffusive term, we apply the multiresolution method combining two fundamental concepts: the switch between central interpolation or exact computing of numerical flux and a thresholded wavelet transform applied to cell averages of the solution to control the switch. Applications to mathematical models of sedimentation‐consolidation processes and traffic flow with driver reaction, which involve different types of boundary conditions, illustrate the computational efficiency of the new method. © 2007 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq 2007     

Towards direct mass measurements of nobelium at SHIPTRAP

The Penning-trap mass spectrometer SHIPTRAP allows precision mass measurements of rare isotopes produced in fusion-evaporation reactions. In the first period of operation the masses of more than 50 neutron-deficient radionuclides have been measured. In this paper the perspectives for direct mass measurements of rare isotopes around nobelium are discussed and the achievable precision is addressed. The temporal stability of the magnetic field, an important issue for the long measurement times resulting from the low production rates, was investigated and the time-dependent uncertainty due to magnetic field fluctuations was determined. Based on the present performance direct mass measurements of nobelium isotopes are already feasible. With several technical improvements heavier elements between Z=102–105 will be in reach.     

A planar Penning trap

We present a new concept for a Penning trap, which is planar and allows for the implementation of novel confinement techniques. The trap provides confinement perpendicular to its plane by an electric potential minimum while a superimposed magnetic field provides radial confinement. Both the axial position and the depth of the potential minimum can be controlled by the applied voltages. The device is scalable in the sense that an arbitrary number of planar traps can be embedded in one plane thus representing a multitrap array which can be used for particle interaction studies. Switches between different traps in the planar array allow for controlled interactions between the single stored particles.     

Temperature measurement of a single ion in a Penning trap

The present work is concerned with the association of a temperature to a single ion stored in a Penning ion trap. Several methods are described which allow to determine the temperature by measurements of the ions cyclotron and axial trapping frequencies. Recent results of a measurement on a hydrogen-like carbon ion ¹²C^{5 +} by use of mode coupling are presented and possible further applications are discussed.Received: 8 July 2004, Published online: 6 December 2004PACS: 07.20.-n. Thermal instruments and apparatus - 07.20.Dt. Thermometers - 42.50.Lc Quantum fluctuations - 42.50.Vk Mechanical effects of light on ions     

The anomalous magnetic moment of the electron in hydrogenlike ions

The precise determination of the anomalous magnetic moment of the electron bound in hydrogen-like ions allows for a stringent test of quantum electrodynamics (QED)in the presence of strong electric fields. g-factor measurements on the electron bound in hydrogen-like ions ¹²C⁵⁺ and ¹⁶O⁷⁺, using single ions confined in a Penning trap, have yielded values in agreement with theory on the ppb level. If the QED calculations are considered correct, the results can in turn be used for a determination of fundamental constants like the electron mass m_e, the fine structure constant α or nuclear parameters. We report about presentdevelopments towards g-factor measurements also in medium-heavy and heavy highly-charged ions.