Ultrashort Mn-Mn Bonds in Organometallic Complexes

Manganese metallocenes larger than the experimentally produced sandwiched MnBz$_2$ compound are studied using several density functional theory methods. First, we show that the lowest energy structures have Mn clusters surrounded by benzene molecules, in so-called rice-ball structures. We then find a strikingly short bond length of 1.8 {\AA} between pairs of Mn atoms, accompanied by magnetism depletion. The ultrashort bond lengths are related to Bz molecules caging a pair of Mn atoms, leading to a Mn-Mn triple bond. This effect is also found when replacing benzenes by other molecules such as borazine or cyclopentadiene. The stability of the Mn-Mn bond for Mn$_2$Bz$_2$ is further investigated using dissociation energy curves. For each spin configuration, the energy versus distance plot shows different spin minima with barriers, which must be overcome to synthesize larger Mn-Bz complexes.Comment: 9 pages, 8 figure

Scaling behavior at the tricritical point in the fermion-gauge-scalar model

We investigate a strongly coupled U(1) gauge theory with fermions and scalars on the lattice and analyze whether the continuum limit might be a renormalizable theory with dynamical mass generation. Most attention is paid to the phase with broken chiral symmetry in the vicinity of the tricritical point found in the model. There we investigate the scaling of the masses of the composite fermion and of some bosonic bound states. As a by-product we confirm the mean-field exponents at the endpoint in the U(1)-Higgs model, by analyzing the scaling of the Fisher zeros.Comment: Talk presented at LATTICE96(other models), 4 page

Wheel–rail contact: experimental study of the creep forces–creepage relationships

The wheel–rail contact problem plays an important role in the simulation methods used to solve railway dynamics problems. As a consequence, many different mathematical models have been developed to calculate wheel–rail contact forces. However, most of them tackle this problem purely from a theoretical point of view and need to be experimentally validated. Such validation could also reveal the influence of certain parameters not taken into account in the mathematical developments. This paper presents the steps followed in building a scaled test-bench to experimentally characterise the wheel–rail contact problem. The results of the longitudinal contact force as a function of the longitudinal creepage are obtained and the divergences with respect to Kalker's simplified theory are analysed. The influence of lateral creepage, angular velocity and certain contaminants such as cutting fluid or high positive friction modifier is also discussed

Quantum corrections to the mass of self-dual vortices

The mass shift induced by one-loop quantum fluctuations on self-dual ANO vortices is computed using heat kernel/generalized zeta function regularization methods.Comment: 4 pages RevTex, version to appear in Physical Review

One-loop mass shift formula for kinks and self-dual vortices

A formula is derived that allows us to compute one-loop mass shifts for kinks and self-dual Abrikosov-Nielsen-Olesen vortices. The procedure is based in canonical quantization and heat kernel/zeta function regularization methods.Comment: LaTex file, 8 pages, 1 figure . Based on a talk given by J. M. G. at the 7th Workshop on Quantum Field Theory under the Influence of External Conditions (QFEXT05), Barcelona, Spain. Minor corrections. Version to appear in Journal of Physics

Legacy pollutants are declining in Great Skuas (Stercorarius skua) but remain higher in Faroe Islands than in Scotland

To monitor environmental pollutants in Faroese biota, samples from a top predator were analysed and put into a spatial and temporal context. Analysis of 20 Great Skua eggs sampled in 2012 from the Faroe Islands showed >70 % lower concentrations of legacy persistent organic pollutants (POPs) than in samples analysed in 1977. The 2012 Faroese eggs showed higher concentrations than for eggs in Shetland from about the same period (2008). Eggshells were analysed for sub-lethal effects but there were no detectable effects of legacy POP levels on eggshell colour or thickness. A temporal decline in legacy POPs would indicate a reduction in the general pollutant levels present in the environment as has been shown in other areas of the North Atlantic, but there are significant geographic differences in POPs levels likely due to differences in diet resulting in significantly different exposures on a relatively limited spatial scale

Effects of external global noise on the catalytic CO oxidation on Pt(110)

Oxidation reaction of CO on a single platinum crystal is a reaction-diffusion system that may exhibit bistable, excitable, and oscillatory behavior. We studied the effect of a stochastic signal artificially introduced into the system through the partial pressure of CO. First, the external signal is employed as a turbulence suppression tool, and second, it modifies the boundaries in the bistable transition between the CO and oxygen covered phases. Experiments using photoemission electron microscopy (PEEM) together with numerical simulations performed with the Krischer-Eiswirth-Ertl (KEE) model are presented.Comment: 15 pages, 7 figures, accepted in J. Chem. Phy

Magic Numbers for the Photoelectron Anisotropy in Li-Doped Dimethyl Ether Clusters

Photoelectron velocity map imaging of Li(CH$_3$OCH$_3$)$_n$ clusters (1 $\leq$ n $\leq$ 175) is used to search for magic numbers related to the photoelectron anisotropy. Comparison with density functional calculations reveals magic numbers at n=4, 5, and 6, resulting from the symmetric charge distribution with high s-character of the highest occupied molecular orbital. Since each of these three cluster sizes correspond to the completion of a first coordination shell, they can be considered as 'isomeric motifs of the first coordination shell'. Differences in the photoelectron anisotropy, the vertical ionization energies and the enthalpies of vaporization between Li(CH$_3$OCH$_3$)$_n$ and Na(CH$_3$OCH$_3$)$_n$ can be rationalized in terms of differences in their solvation shells, atomic ionization energies, polarizabilities, metal-oxygen bonds, ligand-ligand interactions, and by cooperative effects

Large-scale Monte Carlo simulations of the isotropic three-dimensional Heisenberg spin glass

We study the Heisenberg spin glass by large-scale Monte Carlo simulations for sizes up to 32^3, down to temperatures below the transition temperature claimed in earlier work. The data for the larger sizes show more marginal behavior than that for the smaller sizes, indicating the lower critical dimension is close to, and possibly equal to three. We find that the spins and chiralities behave in a quite similar manner.Comment: 8 pages, 8 figures. Replaced with published versio