Surface-enhanced nuclear spin conversion in CH3F

The nuclear spin conversion of a molecule is the modification of the total nuclear spin I of its equivalent atoms. This phenomenon is observed by measuring the relaxation rate of a gas sample initially prepared with a population of spin isomers far from the equilibrium given by nuclear spin statistics. New experimental data obtained at low pressure show a surface-induced enhancement of the nuclear spin conversion in ¹³CH₃F. Contrary to binary collisions in the gas phase, hitting the surface induces direct conversion. Several mechanisms are proposed.     

Coverage-dependent magnetization of 3d transition-metal adatoms on Co(0 0 1) in the submonolayer regime

The electronic structure of 3d transition-metal atoms on face-centered cubic Co(0 0 1) substrate is determined within ab initio density functional calculations in the gradient corrected approach. Calculations are performed for ordered surface configuration with coverage equal to 0.25, 0.5, 0.75 and 1 ML. For Ni and Fe a ferromagnetic coupling with the Co atoms is always obtained independently of the concentration. Moreover the values of the magnetic moments remain similar. For Mn a ferromagnetic coupling is obtained for low-coverage whereas an in-plane antiferromagnetic coupling is found for a complete Mn overlayer on Co(0 0 1). Also, for Sc, Ti, V and Cr a drastic modification of the magnetic map is observed when we go from low-coverage to the monolayer. Cr (Mn) adatoms present antiferromagnetic (ferromagnetic) coupling with Co(0 0 1) for x = 0.25 whereas an in-plane antiferrimagnetic coupling is obtained for x = 1.00.     

Adsorption of water on (0 0 1) surface of SrTiO3 and SrZrO3 cubic perovskites: Hybrid HF-DFT LCAO calculations

Hybrid HF-DFT LCAO simulations of (0 0 1) surface properties and water adsorption on cubic SrZrO₃ and SrTiO₃ perovskites are performed using a single slab model framework. Three slab models with the different surface termination including 6-11 atomic planes were used for calculations. The effect of the symmetry reduction and the role of an extra atomic layer basis set have been considered for the bare surface slabs. The optimized structures and water adsorption energies have been calculated for the various types of surface coverage. It is shown that the formation of H-bonds between the water hydrogens and surface oxygens, as well as between the water molecules themselves, controls the structure of the water adsorption layers on the perovskite surfaces. Obtained results indicate that the dissociative type of water adsorption is the energetically more favourable for SrO-terminated zirconate surface than for similar titanate surface giving evidence to the more basic nature of oxygen atoms on SrO-terminated SrZrO₃ surface.     

Plasma screening within Rydberg atoms in circular states

A Rydberg atom embedded in a plasma can experience penetration by slowly moving electrons within its volume. The original pure Coulomb potential must now be replaced by a screened Coulomb potential which contains either a screening length R_s or a screening factor A = R_s ^-1 . For any given discrete energy level, there is a Critical Screening Factor (CSF) A_c beyond which the energy level disappears (by merging into the continuum). Analytical results are obtained for the classical dependence of the energy on the screening factor, for the CSF, and for the critical radius of the electron orbit for Circular Rydberg States (CRS) in this screened Rydberg atom. The results are derived for any general form of the screened Coulomb potential and are applied to the particular case of the Debye potential. We also show that CRS can temporarily exist above the ionization threshold and are therefore the classical counterparts of quantal discrete states embedded into continuum. The results are significant not only to Rydberg plasmas, but also to fusion plasmas, where Rydberg states of multi-charged hydrogen-like ions result from charge exchange with hydrogen or deuterium atoms, as well as to dusty/complex plasmas.     

Spectroscopy of the a3Σu + state and the coupling to the X1Σg + state of K2

We report on high resolution Fourier-transform spectroscopy of fluorescence to the a³Σ_u ⁺ state induced by two-photon or two-step excitation from the X¹Σ_g ⁺ state to the 2³Π_g state in the molecule K₂. These spectroscopic data are combined with recent results of Feshbach resonances and two-color photoassociation spectra for deriving the potential curves of X¹Σ_g ⁺ and a³Σ_u ⁺ up to the asymptote. The precise relative position of the triplet levels with respect to the singlet levels was achieved by including the excitation energies from the X¹Σ_g ⁺ state to the 2³Π_g state and the frequencies of the fluorescence down to the a³Σ_u ⁺ state in the simultaneous fit of both potentials. The derived precise potential curves allow for reliable modeling of cold collisions of pairs of potassium atoms in their ²S ground state. Electronic supplementary material Supplementary Online Material     

CO adsorption on the Pt(1 1 1) surface: a comparison of a gradient corrected functional and a hybrid functional

The adsorption of CO on the Pt(1 1 1) surface in a pattern has been studied with the gradient corrected functional of Perdew and Wang and the B3LYP hybrid functional. A slab which is periodic in two dimensions is used to model the system. The Perdew-Wang functional incorrectly gives the fcc site as the most favorable adsorption site, in accord with a set of previous studies. The B3LYP functional gives the top site as the preferred site. This confirms results from cluster studies where it was suggested that the different splitting, dependent on the functional, between highest occupied and lowest unoccupied molecular orbital, could be the reason for this change of the adsorption site. This is supported by an analysis based on the projected density of states and the Mulliken population.     

Wigner lattice of ripplopolarons in a multielectron bubble in helium

The properties of ripplonic polarons in a multielectron bubble in liquid helium are investigated on the basis of a path-integral variational method. We find that the two-dimensional electron gas can form deep dimples in the helium surface, or ripplopolarons, to solidify as a Wigner crystal. We derive the experimental conditions of temperature, pressure and number of electrons in the bubble for this phase to be realized. This predicted state is distinct from the usual Wigner lattice of electrons: it melts by dissociation of the ripplopolarons when the electrons shed their localizing dimple as the pressure on the multielectron bubble drops below a critical value. Received 20 February 2003 Published online 11 April 2003 RID="a" ID="a"Also at: TU Eindhoven, Eindhoven, The Netherlands e-mail: devreese@uia.ua.ac.be     

Polymers grafted to a fluid and flexible membrane: Extreme sensitivity to the grafting density

Equilibrium phase coexistence between two chemical species implies the equality of the chemical potentials and of the osmotic pressures. We study this problem on a deformable membrane when one type of the molecules serves as anchor for polymeric chains immersed in the surrounding medium (considered as a good solvent). We derive the general conditions for phase coexistence when both the curvature of the membrane and the density field of the anchor molecule are free to adjust themselves. We show that curvature favors phase segregation. Our model predicts that membranes decorated with polymeric chains exhibit new shape bifurcations without equivalent in fixed density systems. Received: 26 November 2002 / Accepted: 2 April 2003 / Published online: 12 May 2003 RID="a" ID="a"e-mail: nicolas@drfmc.ceng.cea.fr RID="b" ID="b"e-mail: bfourcade@cea.fr     

Isotrivially fibred isles in the moduli space of surfaces of general type

We complement Catanese's results on isotrivially fibred surfaces by completely describing the components containing an isotrivial surface with monodromy group . We also give an example for deformation equivalent isotrivial surfaces with different monodromy group.