Electronic excitation and singlet-triplet coupling in uracil tautomers and uracil-water complexes

Electronic spectra of uracil in its diketo (lactam) form and five enol (lactim) tautomeric forms have been investigated by means of combined density functional and configuration interaction methods. We have simulated the effects of hydrogen bonding with a protic solvent by recomputing the spectrum of uracil in the presence of two, four, or six water molecules. Geometries of the electronic ground state and several low-lying excited states have been optimized. Spin-orbit coupling has been determined for correlated wavefunctions employing a non-empirical spin-orbit mean-field approach. In accord with experiment, we find the diketo tautomer to be the most stable one. The calculations confirm that the first absorption band arises from the ¹( π↦π^*) S ₀↦S ₂ excitation. The experimentally observed vibrational structure in this band originates from a breathing mode of the six ring. Complexation with water molecules is seen to cause a significant blue shift of n↦π^* excitations while leaving π↦π^* excitations nearly uninfluenced. Computed radiative lifetimes are presented for the experimentally known weak phosphorescence from the π↦π^* excited T₁ state. Among the uracil lactim tautomers, one is particularly interesting from a spectroscopic point of view. In this tautomer, the π↦π^* excitation gives rise to the S₁ state. Received 18 February 2002 / Received in final form 5 June 2002 Published online 13 September 2002     

Thermal Analysis of the Ferromagnetic Materials in the Region of Curie Temperature by Temperature-Modulated DTA

Thermal analysis has been employed to measure changes of the heat capacity of ferromagnetic materials such as alloys in the region of the Curie temperature. Thermal response for these materials is usually small in this region. The necessary increase in sensitivity was achieved by applying temperature modulation. Results obtained by this technique including temperature-modulated differential thermal analysis simultaneously with A.C. thermomagnetometry are presented.     

The Ising version of the t–J model

The t–J model is analysed in the limit of strong anisotropy, where the transverse components of electron spin are neglected. We propose a slave-particle-type approach that is valid, in contradiction to many of the standard approaches, in the low-doping regime and becomes exact for a half-filled system. We describe an effective method that allows to numerically study the system with the no-double-occupancy constraint rigorously taken into account at each lattice site. Then, we use this approach to demonstrate the destruction of the antiferromagnetic order by increasing the doping and formation of Nagaoka polarons in the strong interaction regime.     

Self-collimation of light in disordered left-handed metamaterials

Transmission of light through a left-handed slab is studied theoretically. The slab consists of randomly distributed electric and magnetic scatterers. In a practical realization these could be wire and split ring resonators forming a disordered metamaterial. Enhanced transmission close to the middle of the slab is demonstrated. It is explained canalization of source image through self-collimated channels. Existence of self-collimated channels localized on the surface of the slab is demonstrated and a possibility of sub-wavelength imaging by such a system is discussed.     

Quantum spheres

Spaces homogeneous under the action of the quantum SU(2) group are introduced and investigated. These spaces can be considered as noncommutative two-dimensional spheres of different radii. The geometry of the space built from those spheres makes possible one-particle dipole electric transitions with l=0.     

On the vanishing of higher syzygies of curves. II

Mathematische Zeitschrift -     

A fading effect in the X-ray diffraction contrast of dislocations

Fringes in the dislocation image in X-ray section topography are shown to fade away partially when unpolarized radiation is used. The fading effect is explained in terms of an analogy with the polarization beat in a wedge crystal. The polarization nature of the phenomenon is confirmed through numerical simulations of the contrast.Dedicated to Professor Dr. Ulrich Bonse on the occasion of his 60th birthday     

Synthesis and characterization of LSMO manganite-based biocomposite

In this paper we study the structural, morphological and magnetic properties of La_0.67Sr_0.33MnO₃ (LSMO) manganite nanoparticles (NPs) and its biocomposite, obtained by mixing NPs of hydroxyapatite (HA). From the studies of X-ray diffraction and Fourier transmission of infrared spectroscopy it is evident that in the biocomposite sample both the individual phases are distinguishable from each other. The measurements of direct current (DC) magnetization and hysteresis loops reveal that the basic magnetic behaviour of LSMO–HA is similar to that of LSMO; however, the admixture of HA makes the sample magnetically softer. From the investigation of transmission electron microscopy it is observed that such a biocomposite is composed of the NPs of LSMO surrounded by HA particles, which can be found suitable for biomedical applications.     

Application of Autoradiography to the Investigation of New Doping Techniques of Semiconductor Materials

The development of technology of new semiconductor devices requires fundamental studies of a number of phenomena taking place in semiconductors during the doping process or accompanying the doping process.

These studies are concerned with the following problems:

1. Diffusion of gold in silicon and the effect of diffusion layers (particularly phosphorus layers) and epitaxial silicon layers on the distribution of gold in thin silicon plates.

2. Distribution of admixtures in silicon introduced with the aid of the ion implantation technique. Our studies concerned with the second of the above mentioned problems comprised an autoradiographic examination of the homogeneity of the beam of phosphorus ions implanted in silicon, and a study of some apparatus factors and of the purity of the basic material on the implantation.