Surface Structure of Bi(111) from Helium Atom Scattering Measurements. Inelastic Close-Coupling Formalism

8 págs.; 4 figs.; 2 tabs.; Open Access funded by Creative Commons Atribution Licence 4.0© 2015 American Chemical Society. Elastic and inelastic close-coupling (CC) calculations have been used to extract information about the corrugation amplitude and the surface vibrational atomic displacement by fitting to several experimental diffraction patterns. To model the three-dimensional interaction between the He atom and the Bi(111) surface under investigation, a corrugated Morse potential has been assumed. Two different types of calculations are used to obtain theoretical diffraction intensities at three surface temperatures along the two symmetry directions. Type one consists of solving the elastic CC (eCC) and attenuating the corresponding diffraction intensities by a global Debye-Waller (DW) factor. The second one, within a unitary theory, is derived from merely solving the inelastic CC (iCC) equations, where no DW factor is necessary to include. While both methods arrive at similar predictions for the peak-to-peak corrugation value, the variance of the value obtained by the iCC method is much better. Furthermore, the more extensive calculation is better suited to model the temperature induced signal asymmetries and renders the inclusion for a second Debye temperature for the diffraction peaks futile.This research was supported by the European Commission and the Styrian Government within the ERDF program. S.M.A. acknowledges MICINN (Spain) through Grant No. FIS2011- 29596-C02-01. A.T. acknowledges financial support provided by the FWF (Austrian Science Fund) within the project J3479- N20.Peer Reviewe

A comparative study of the He-Sb(111) interaction potential from close-coupling calculations and helium atom scattering experiments

8 pags.; 4 figs.; 3 tabs.; 1 app.© 2014 Elsevier B.V. All rights reserved. The exact elastic close-coupling formalism is used to compare the performance of several interaction potentials suggested in literature for describing the measured elastic diffraction peak intensities in helium scattering experiments. The coupling parameters have been analytically calculated for the corrugated Morse potential on a hexagonal surface structure and adapted for usage with similar interaction potentials. The potentials used have been fitted to previously known bound state energies complemented by two additional levels which are found by improving energy resolution. It is established that the shifted Morse potential reproduces the experimental He-Sb(111) bound state more closely than the other considered potential shapes. The performance of several interaction potentials in describing the elastic scattering intensities is presented and discussed. Morse and Morse-related potentials provide the best compromise for the description of elastic scattering intensities. The different effects of the potential shape were determined by comparing the calculated scattering intensities.This research was supported by the European Commission and the Styrian Government within the ERDF program. SMA wants to acknowledge MICINN (Spain) through Grant FIS2011-29596-C02-01.Peer Reviewe

Novel smart MRI contrast agents based on nuclear quadrupole cross relaxation – pre-selection of promising compounds

Abstract to the talk at ESMRMB 2016, Vienna, 2016/10/0

Tuning nuclear quadrupole resonance:a novel approach for the design of frequency-selective MRI contrast agents

Abstract The interaction between water protons and suitable quadrupolar nuclei (QN) can lead to quadrupole relaxation enhancement (QRE) of proton spins, provided the resonance condition between both spin transitions is fulfilled. This effect could be utilized as a frequency selective mechanism in novel, responsive T₁ shortening contrast agents (CAs) for magnetic resonance imaging (MRI). In particular, the proposed contrast mechanism depends on the applied external flux density—a property that can be exploited by special field-cycling MRI scanners. For the design of efficient CA molecules, exhibiting narrow and pronounced peaks in the proton T₁ relaxation dispersion, the nuclear quadrupole resonance (NQR) properties, as well as the spin dynamics of the system QN−¹H, have to be well understood and characterized for the compounds in question. In particular, the energy-level structure of the QN is a central determinant for the static flux densities at which the contrast enhancement appears. The energy levels depend both on the QN and the electronic environment, i.e., the chemical bonding structure in the CA molecule. In this work, the NQR properties of a family of promising organometallic compounds containing ²⁰⁹Bi as QN have been characterized. Important factors like temperature, chemical structure, and chemical environment have been considered by NQR spectroscopy and ab initio quantum chemistry calculations. The investigated Bi-aryl compounds turned out to fulfill several crucial requirements: NQR transition frequency range applicable to clinical 1.5- and 3 T MRI systems, low temperature dependency, low toxicity, and tunability in frequency by chemical modification