Vibrations of a magnet levitated over a flat superconductor

Based on a dipole-dipole interaction model, we discuss the levitation force and related vibration problems to understand the effects of flux pinning in type-II superconductors, and the applications of levitation in superconducting systems.     

Organocatalysis: quantum chemical modeling of nucleophilic addition to α,β‐unsaturated carbonyl compounds

One of the successful transformations within the field of organocatalysis, the organocatalytic asymmetric addition of nitromethane to α,β‐unsaturated aldehydes and ketones, has been studied by quantum chemical modeling. The level of accuracy of the hybrid density functional theory method B3LYP/6‐31G(d) was compared to a high level ab initio benchmark for this reaction. It is concluded that B3LYP/6‐31G(d) performs very well for this reaction type, giving good estimates of critical energies. The reaction between acrolein and nitromethane was studied in detail. The reaction mechanism revealed an intermediate oxazolidin structure, which is currently unknown. Alkyl substitution in various positions on the amine catalyst or α,β‐unsaturated carbonyl compound influences the reactivity in a predictive fashion. The iminium ion, prop‐2‐en‐iminium, is less activated towards nucleophilic attack compared to protonated acrolein. Copyright © 2007 John Wiley & Sons, Ltd.     

Anisotropic alpha decay from oriented nuclei

Starting from the formalism for alpha decay presented by Jackson and Rhoades-Brown /4/ and adapted for the decay of deformed nuclei by Berggren and Olanders /3/, we calculate half-lives and anisotropies in the alpha decay of oriented odd-mass At isotopes. The earlier results for harmonic oscillator models are compared to results for a Woods-Saxon model.     

The effect of buoyancy on the weight gain signal in LEC crystal growth

Crystal diameter monitoring in liquid encapsulated Czochralski (LEC) growth using the weighing method is investigated. An analytical expression for the differential weight gain signal is derived for stationary growth conditions accounting for bouyancy. For the GaAs/B₂O₃ system the buoyancy component of the signal can easily amount to 30%. The formula can be applied to determine the crystal/melt interface area, provided the radius of the part emerging from the encapsulant is known, either in advance as the seed dimension, or by separate monitoring using, e.g., conventional optical methods.     

Electronic structure of the permanganate ion

The electronic structure of the permanganate ion has been investigated, using a semiquantitative LCAO MO method without empirical parameters. The atomic orbital basis set for the central ion has been varied systematically, and the effect of symmetric changes of bond distances has also been examined. In addition, calculations have been performed in which the regions around the ligands have been made more attractive for electrons, to simulate the presence of cations in solution and in the crystalline state. The electronic absorption spectrum of MnO ₄ ^– has been tentatively assigned, on the basis of predicted band shapes and transition energies.

---

Zusammenfassung Die Elektronenstruktur des Permanganations wurde mit einer halbquantitativen LCAO-MO Methode ohne empirische Parameter behandelt. Die Zustandsfunktionen des Zentralatoms wurden variiert und der Einflu\ symmetrische Änderungen der BindungsabstÄnde untersucht. Um die Gegenwart von Kationen in Lösung und im Kristall zu simulieren, wurden daneben auch Rechnungen durchgeführt, bei denen einer stÄrkeren Elektronenanziehung durch die Liganden Rechnung getragen wird. Ferner wurde versucht, das Absorptionsspektrum von MnO ₄ ^– auf Grund der vorausgesagten Bandenform und übergangsenergien zu deuten.

---

Résumé La structure électronique de l'ion permanganate est étudiée à l'aide d'une méthode LCAO MO semi-quantitative sans paramètres empiriques. La base d'orbitales atomiques pour l'ion central a été systématiquement variée et l'effet de changements symétriques des longueurs de liaison a été aussi examiné. Pour simuler la présence des cations dans la solution et dans le cristal on a fait des calculs dans lesquels la région autour des ligands était rendue plus attractive pour les électrons. Le spectre d'absorption de MnO ₄ ^–1 est interprété à l'aide des prédictions sur les formes des bandes et les énergies de transition.

     

Ab initio calculation of the electronic structure of TCNQ and its ions

Ab initio SCF-LCAO-MO calculations have been performed for TCNQ and its positive and negative ions in various electronic states. A basis set consisting of 412 primitive Gaussian type orbitals contracted to 180 was used in the investigation. The electron density distribution in TCNQ and the negative ions, and the redistribution upon ionization has been illustrated by plotting difference density contour maps. The quinone structure of the neutral TCNQ system undergoes a transformation to a benzenoid structure when electrons are added. Electronic transitions, ionization potentials and electron affinities have also been calculated.     

Untersuchung von Heterostrukturen der Mischkristallreihe GaAs/AlAs mit dem Rasterelektronenmikroskop

The investigation of heterojunctions of the mixed crystals series GaAs/AlAs by means of different scanning electron microscopic techniques yields that the utilization of the cathodoluminescence is highly suited for detecting small energy gap differences. Compared with the secondary electron contrast and the imaging by backscattered electrons, resp., it is clearly advantagoeus with respect to an identification specific tot he material. The course of the intensity profile with increasing primary electron energy permits to indicate a qualitative correlation with the value of the band gap. This is demonstrated with two heterojunctions with strongly different dopings. The Y-modulation technique is successful in displaying an orientation-dependent portion of the image contrast of homo- and heterojunctions of multiple structures.