Reaction of 2,2,3,3-tetracyanocyclopropyl ketones with water

3-Benzoylcyclopropane-1,1,2,2-tetracarbonitrile reacted with water to give 2-benzoyl-1,3-dicyanocyclopropane-1-carboxamide as a result of hydrolysis of the cyano group in the trans position with respect to the carbonyl group and subsequent decarboxylation. The reaction of 3-benzoyl-3-methylcyclopropane-1,1,2,2-tetracarbonitrile with water involved heterocyclization with participation of the carbonyl group and cis-cyano groups, leading to 8-methyl-3,6-dioxo-1-phenyl-2,7-diazatricyclo[3.2.1.0^4,8]octane-4,5-dicarbonitrile. Hydrolysis of 3-alkylcyclopropane-1,1,2,2-tetracarbonitrile followed both reaction paths to produce mixtures of products, including 7-alkyl-4-amino-7-hydroxy-1,9-dioxo-3,8-diazatricyclo[4.3.0.0^1,5]non-3-ene-5-carbonitriles. In all cases, the three-membered ring was retained.     

Grain boundary segregation diagrams of α-iron

Based on thermodynamic analysis of interfacial segregation, the segregation enthalpy H ^o of a solute I in a given matrix was found to depend linearly on two mutually independent terms reflecting the type of interface and the solid solubility limit X _infI ^sup* at temperature T and can be written as In this equation, the structural dependence of interfacial segregation is contained in H ^*() which corresponds to the extrapolated segregation enthalpy of a solute with unlimited solubility in the matrix. The product [Tln(X _infI ^sup* )] is essentially constant with temperature, and can therefore be obtained from data for maximum solid solubility, [Tln(X _infI ^sup* )]_max. The parameter v>0 represents the relationship between the activity a _infI ^sup* of a solute at the bulk solid solubility limit in a given matrix and X _infI ^sup* , a _infI ^sup* =(X _infI ^sup* ) ^v , and is characteristic for the matrix. Using recent experimental data for silicon, phosphorus, and carbon segregation at well-characterized grain boundaries in oriented bicrystals of -iron, the averaged value was determined. Values of H ^*() range from -8 kJ/mol (general grain boundaries) up to +8 kJ/mol (special grain boundaries). These values are discussed and used for a more precise and generalized construction of grain boundary segregation diagrams of -iron.     

Aspects of alpha-particle scattering and structure of the nuclear surface

The interaction of α particles above 5 MeV with a 2s-1d target is dominated by resonances. It cannot be described only in terms of a mean-field one-body potential. An analysis of the elastic α-particle scattering by ²⁸Si encourages the comprehension of the resonance states to be mainly fragments of a mixed-parity band. In the present article, the angular distributions of particles scattered by ³²S are analyzed in terms of such bands. The analysis of new data from an experiment made at Florida State University reveals the existence of states that do not belong to the above bands. This follows from a coupled-channel analysis of the elastic and inelastic (2⁺) cross sections. An α-particle structure at the nuclear surface is suggested.     

Shallow Donors and Deep-Level Color Centers in Bulk AlN Crystals: EPR, ENDOR, ODMR and Optical Studies

The results of studies of shallow donors and deep-level color centers in bulk AlN crystals are presented. Two shallow donors (presumably oxygen located on the nitrogen site and carbon located on the aluminum site) are suggested to exhibit the DX-relaxation. Third shallow donor (presumably silicon on the Al site) shows the shallow donor behavior up to the room temperature and can be observed without light excitation at temperatures above 200 K. The values of the Bohr radius of the shallow donors are estimated. The structure of deep-level color centers (neutral nitrogen vacancy V _N) in bulk AlN crystals is determined and analyzed by electron paramagnetic resonance, electron-nuclear double resonance, optical absorption and thermoluminescence induced by X-ray irradiation. Spin-dependent recombination processes in AlN crystals are studied by means of optically detected magnetic resonance.     

Distribution of energy levels of quantum free particle on the Liouville surface and trace formulae

We consider the Weyl asymptotic formula

Tube-wave propagation in a fluid-filled borehole generated by a single point force applied to the surrounding formation

Propagation of tube waves in an infinite fluid-filled borehole, generated by a single-force point source placed in the elastic surrounding formation, is analyzed in the long-wave approximation. Integral representations of the precise solution are obtained both for fast and slow formations. An asymptotic analysis of tube-wave propagation in the fluid-filled borehole is performed on the basis of these two integral representations. The complete asymptotic wave field in the borehole fluid for a fast formation consists of P and SV phases and the lowest eigenmode of the Stoneley wave (tube wave). For a slow formation the conical Stoneley wave (Mach wave) is generated. It appears only behind the critical angle defined by the ratio of the S wave velocity in the formation to the low-frequency Stoneley wave velocity and decays weakly with an offset. Asymptotic wave forms are in good agreement with wave forms obtained by straightforward calculations.     

Ab-initio calculation of electronic structure of partially inverted manganese ferrite

Electronic structure of manganese ferrite is calculated using the density functional theory. Partially inverted structure with the inversion parameter y=0.0625 is considered, using four different supercells (Mn₁₅Fe)_A[Fe₃₁Mn]_BO₆₄ that differ in relative position of Fe_A and Mn_B. The crystal structure was optimized by minimizing the forces acting on the atoms. The spin magnetic moments m of Mn and Fe ions depend to some extent on their position in the supercell, but we found that in all cases m(Mn_B) is considerably smaller (by approx. one Bohr magneton) than m(Mn_A). This indicates strongly that the formal valence of Mn_B is 3+. Trivalent manganese in an octahedral position is expected to exhibit a Jahn–Teller effect and corresponding analysis was performed. No pronounced localization of the extra electron in the octahedral sublattice that would represent the Fe²⁺ ion was found.     

Coulomb analogy for non-Hermitian degeneracies near quantum phase transitions

Degeneracies near the real axis in a complex-extended parameter space of a Hermitian Hamiltonian are studied. We present a method to measure distributions of such degeneracies on the Riemann sheet of a selected level and apply it in classification of quantum phase transitions. The degeneracies are shown to behave similarly as complex zeros of a partition function.     

Mechanism for room-temperature single-atom lateral manipulations on semiconductors using dynamic force microscopy

Vacancy-mediated lateral manipulations of intrinsic adatoms of the Si(111)-(7x7) surface at room temperature are reported. The topographic signal during the manipulation combined with force spectroscopy measurements reveals that these manipulations can be ascribed to the so-called pulling mode, and that the Si adatoms were manipulated in the attractive tip-surface interaction regime at the relatively low short-range force value associated to the manipulation set point. First-principles calculations reveal that the presence of the tip induces structural relaxations that weaken the adatom surface bonds and manifests in a considerable local reduction of the natural diffusion barriers to adjacent adsorption positions. Close to the short-range forces measured in the experiments, these barriers are lowered near the limit that enables a thermally activated hopping at room temperature.