Vibronic spectra, ab initio calculations, and structures of conformationally non-rigid molecules of oxalyl halides in the ground and lowest excited electronic states. Part IV: Analysis of the absorption spectra of oxalyl fluoride in the gas phase

The gas phase absorption spectrum of oxalyl fluoride in the region of 37 000–29 300 cm⁻¹ has been examined at high resolution. Singlet–singlet and singlet–triplet electronic transitions of the trans-conformer were found in the spectrum. The fundamental frequencies of trans-oxalyl fluoride in the and electronic states were determined.In the low resolution ultraviolet absorption spectrum of oxalyl fluoride in the gas phase the transition of the cis-conformer (ν_max) was found to be shifted to the blue by about 6000 cm⁻¹ relative to the transition of the trans-conformer.     

The effect of the Bi source on optical properties of Bi2Te3 nanostructures

nanostructures were synthesized by using different Bi sources via a simple solvothermal process, in which and BiCl₃ were used as the Bi sources. Optical properties of nanostructures prepared with and BiCl₃ as the Bi sources were investigated by micro-Raman spectroscopy. The Raman scattering spectrum of hexagonal nanoplates prepared by using as the Bi source shows that the infrared (IR) active mode A_1u, which must be odd parity and is Raman forbidden for bulk crystal due to its inversion symmetry, is greatly activated and shows up clearly in the Raman scattering spectrum. We attribute the appearance of the infrared active A_1u mode in the Raman spectrum to crystal symmetry breaking of hexagonal nanoplates. However, the Raman scattering spectrum of nanostructures with irregular shape prepared by using as the Bi source only exhibits the two characteristic Raman modes of crystals. Micro-Raman measurements on nanostructures with different morphologies offer us a potential way to tailor optical properties of nanostructures by controlling the morphologies of the nanostructures, which is very important for practical applications of nanostructures in thermoelectric devices.     

Model calculations of the energy band structures of double stranded DNA in the presence of water and Na ions

Using the ab initio Hartree-Fock crystal orbital method in its linear combination of atomic orbitals form we have calculated the band structures of poly(-) and poly(-). Here, besides the nucleotide bases, the sugar and phosphate parts of the nucleotide were also taken into account together with their first water shell and Na⁺ ions. We use the notation with a tilde above the abbreviation of a base for the whole nucleotide; for instance poly() means a guanine base with the deoxyribose and PO₄⁻ groups to which it is bound. The obtained band structures were compared with previous single chain calculations as well as with the earlier poly(-) and poly(-) calculation without water but in the presence of counterions. One finds that all the bands of poly(-) and poly(-) are shifted considerably upwards as compared to the previous single chain results (poly(), poly(), poly() and poly()). This effect is explained by the ∼0.2e charge transfer from the sugars of both chains to the nucleotide bases. The fundamental gaps between the nucleotide base-type highest filled and lowest unfilled bands are decreased in both cases by 1-3 eV, because the valence bands are purine-type and the conduction bands pyrimidine-type, respectively, while in the case of single homopolynucleotides they belong to the same base. We also pointed out that the LUMO is mainly Na⁺-like in both investigated cases and several unoccupied bands (belonging to the Na⁺ ions, the phosphate group and the water molecules) can be found between this and the first unoccupied pyrimidine-like empty band.     

Quantum critical behaviour in doped Y bB12 studied by ab initio calculations

The Kondo insulator Y bB₁₂ is known to undergo a transition to the metallic state with doping or under an external magnetic field. Within the virtual crystal approximation (VCA), we calculated the occupation of the Yb 4f and 5d shells, and , as a function of doping of Y bB₁₂ with the rare earths Tm and Lu. We found that exhibits an anomalous change at the critical concentration of the dopant, in agreement with experiment ( for Y b_1−xLu_xB₁₂ and for Y b_1−xTm_xB₁₂). We suggest that the critical behaviour seems to be strictly connected with the change of and in consequence the change of the Yb valency.     

Shape-dependent local internal stress of α-Cr2O3 nanocrystal fabricated by pulsed laser ablation

The α-Cr₂O₃ single-crystal nanocondensates were fabricated by pulsed laser ablation in air and characterized by analytical electron microscopy regarding shape-dependent local internal stress of the anisotropic crystal. The nanocondensates formed predominantly as rhombohedra with well-developed surfaces and occasionally hexagonal plate with thin edges and blunt corners. Such nanocondensates showed Raman shift for the CrO₆ polyhedra, indicating a local compressive stress up to ca. 4 GPa on the average. Careful analysis of the lattice fringes revealed a local compressive stress (0.5% strain) at the thin edge of the hexagonal plates and a local tensile stress (0.3–1.0% strain) near the relaxed , , and (0 0 0 1) surfaces of truncated rhombohedra. The combined effects of nanosize, capillarity force at sharp edge, and specific surface relaxation account for the retention of a local internal compressive stress built up in an anisotropic crystal during a very rapid heating–cooling process.     

The quark model and b baryons

The recent observation at the Tevatron of (uub and ddb) baryons within 2 MeV of the predicted Σ_b-Λ_b splitting and of baryons at the Tevatron within a few mega electron volts (MeV) of predictions has provided strong confirmation for a theoretical approach based on modeling the color hyperfine interaction. The prediction of  = 5790-5800 MeV is reviewed and similar methods used to predict the masses of the excited states and . The main source of uncertainty is the method used to estimate the mass difference m_b-m_c from known hadrons. We verify that corrections due to the details of the interquark potential and to Ξ_b- mixing are small. For S-wave qqb states we predict , and . For states with one unit of orbital angular momentum between the b quark and the two light quarks we predict , and . Results are compared with those of other recent approaches.     

Inelastic neutrino scattering off stable even-even Mo isotopes at low and intermediate energies

Inelastic neutrino scattering cross sections for the even-even Mo isotopes (contents of the MOON detector at Japan), at low and intermediate electron neutrino energies (?_i≤100 MeV), are calculated. MOON is a next-generation double beta and neutrino-less double-beta-decay experiment which is also a promising facility for low-energy neutrino detection. The nuclear wave functions required in this work have been constructed in the context of the quasi-particle random phase approximation (QRPA) and the results presented refer to , , , and isotopes.     

Magnetoelastic instability in Ising-like models

The magnetoelastic instability in nanostructured ring-shaped Ising-like spin 1/2 model has been investigated by using the exact diagonalization method. It is found that there exists two critical anisotropy parameters and () in the phase diagram. As the anisotropy parameter , the magnetoelastic transition from dimerized phase to uniform phase is a first order transition with an increase of the lattice spring constant. While for , the transition is continuous. Another critical value divides the different lattice distortion behavior as the anisotropy is strengthened.     

Nonlinear Bogolyubov-Valatin transformations: Two modes

Extending our earlier study of nonlinear Bogolyubov-Valatin transformations (canonical transformations for fermions) for one fermionic mode, in the present paper, we perform a thorough study of general (nonlinear) canonical transformations for two fermionic modes. We find that the Bogolyubov-Valatin group for n=2 fermionic modes, which can be implemented by means of unitary transformations, is isomorphic to SO(6;R)/Z₂. The investigation touches on a number of subjects. As a novelty from a mathematical point of view, we study the structure of nonlinear basis transformations in a Clifford algebra [specifically, in the Clifford algebra C(0,4)] entailing (supersymmetric) transformations among multivectors of different grades. A prominent algebraic role in this context is being played by biparavectors (linear combinations of products of Dirac matrices, quadriquaternions, sedenions) and spin bivectors (antisymmetric complex matrices). The studied biparavectors are equivalent to Eddington’s E-numbers and can be understood in terms of the tensor product of two commuting copies of the division algebra of quaternions H. From a physical point of view, we present a method to diagonalize any arbitrary two-fermion Hamiltonians. Relying on Jordan-Wigner transformations for two-spin- and single-spin- systems, we also study nonlinear spin transformations and the related problem of diagonalizing arbitrary two-spin- and single-spin- Hamiltonians. Finally, from a calculational point of view, we pay due attention to explicit parametrizations of and SO(6;R) matrices (of respective sizes 4×4 and 6×6) and their mutual relation.     

Synthesis, optical properties and crystal structures of carbazole end-capped phenylene ethynylene blue light-emitting materials

A class of highly fluorescent and stable carbazole end-capped phenylene ethynylene compounds have been synthesized and characterized. They show high extinction coefficients of absorption () and quantum yields of fluorescence (; Φ_F=0.52-0.73) in dichloromethane. The solid state absorptions and emissions are significantly red-shifted from the dilute solution ones (; ). Their photoluminescent properties and crystal structures have been investigated with the aim of providing a basis for elucidating the structure-physical property relationships. These data indicate their potential use as blue-emitting materials in organic light-emitting diodes (OLEDs).     

Vortex penetration depth of κ-(ET)2Cu[N(CN)2]Br

The magnetic field dependence of the in-plane penetration depth λ_|(H) for single crystal κ-(ET)₂Cu[N(CN)₂]Br has been measured at 3, 9.6, and 36 MHz. Over a limited range, λ_| scales with a characteristic field that coincides with a shoulder in the λ_| vs. H curves. Above that field, λ_| increases sharply toward a second inflection point at that coincides with is close to the irreversibility line measured by magnetization. For fields larger than the penetration depth diverges, suggesting that the vortex lattice has melted. The field dependence at one frequency agrees qualitatively with a model of pinned vortices at low fields giving way to flux flow at higher fields. However, the observed frequency dependence deviates significantly from the predictions of this model, suggesting that collective effects play a major role. Our technique also yields a new measurement for the interplane penetration depth λ_⊥ ∼ 300 μm, implying an anisotropy .     

Possible coexistence of superconductivity and magnetism in intermetallic NiBi3

NiBi₃ polycrystals were synthesized via a solid state method. X-ray diffraction analysis shows that the main phase present in the sample corresponds to NiBi₃ in a weight fraction of 96.82 % according to the refinement of the crystalline structure. SEM - EDS and XPS analysis reveal a homogeneous composition of NiBi₃, without Ni traces. The powder superconducting samples were studied by performing magnetic measurements. The superconducting transition temperature and critical magnetic fields were determined as , Oe and Oe. The superconducting parameters were , , and κ=5.136. Isothermal measurements below the transition temperature show an anomalous behavior. Above the superconducting transition the compound presents ferromagnetic characteristics up to 750 K, well above the Ni Curie temperature.     

Observation of room temperature photoluminescence in proton irradiated SrTiO3 single crystal

We have irradiated SrTiO₃ single crystal with 3 MeV-proton (H⁺) beam and found that blue -, green - and infrared - frequency photoluminescence (PL) are induced simultaneously at room temperature. TEM and EELS analyses show that an oxygen-deficient amorphous layer is formed at the crystal surface by the proton irradiation. Possible origin of the PL-effect is discussed.     

Terahertz spectroscopy of oxygen, O2, in its Σg and Δ electronic states : THz Spectroscopy of O2

High precision rotational spectra of isotopic oxygen O₂ (with or ) in its electronic ground state have been measured in selected frequency regions between 0.4 and 2.0 THz. The main isotopic species, , was also investigated in its first excited electronic state . The new data, analyzed together with previous measurements, yielded improved spectroscopic parameters.     

Two types of quantum-confinement characters for the bound states in the InGaN/GaN quantum wells

The (Ga_1−xIn_xN)_Nw(GaN)_Nb single and multiple quantum wells (SQWs and MQWs) are investigated theoretically using the sp³s^? tight-binding (TB) method with inclusion of spin–orbit interaction. This study explores the effects of barrier thickness L_b, well width L_w, indium content x and valence-band offset (VBO) on the quantum confinement (QC) characteristics of the bound states in the well and on the electronic transitions. The calculations are based on the validity of two assumptions: the virtual crystal approximation (VCA) for the structure of the alloyed Ga_1−xIn_xN wells, and the macroscopic theory of elasticity (MTE) for the structure of the computational supercell as a whole. The results demonstrate the following main trends: (1) the existence of two types of QC characteristics for the bound states in the GaInN alloyed wells. The nitrogen p-level (, which is associated with InN TB parametrization), displays a threshold/edge that divides the bound states into two types: (i) block-like localized states (in the energy range , where is the energy gap of zinc-blende GaN) and (ii) singlet-like localized states (in the energy range , where is the energy gap of zinc-blende InN). The confinement energy versus well width L_w is found to follow an exponential rule in the former energy region and a power-law rule in the latter one. A stronger localization should be expected as the level becomes deeper in the quantum well. (2) The TB results of E_g were compared with the available photoluminescence (PL) data of 1-ML and 2-ML thick SQWs. Taking into account the error bars due to the lattice relaxation and interface specific effects, the TB results provide evidence that the high-energy emissions ( and , for 1-ML- and 2-ML-thick wells, respectively) must have originated from wells with fractional filling (i.e., low indium contents). (3) The TB results predict that the indium content would rise as the well width increases. Unfortunately, overcoming this limitation of fractional monolayers is likely to remain beyond the capability of the currently existing growth techniques. The indium content being kept low is a natural authenticity which is the compromise to make in growing ultrathin GaInN/GaN quantum wells free of misfit dislocations.     

First principle study of the electronic and magnetic properties of a single iron atomic chain encapsulated in boron nitrite nanotubes

The electronic and magnetic properties for a single Fe atom chain wrapped in armchair (n,n) boron nitride nanotubes (BNNTs) (4≤n≤6) are investigated through the density functional theory. By increasing the nanotube diameter, the magnetic moments, total magnetic moments and spin polarization of systems are increased. We have calculated the majority and minority density of states (DOS) of armchair BNNT. Our results show that the magnetic moment of the system come mostly from the Fe atom chain. The magnetic moment on an Fe atom, the total magnetic moment and spin polarization decrease by increasing the axial separation of the Fe atom chain for the system. The BNNT can be used in the magnetic nanodevices because of higher magnetic moment and spin polarization.     

Sufficient and necessary condition of separability for generalized Werner states

In a celebrated paper [Optics Communications 179, 447, 2000], A.O. Pittenger and M.H. Rubin presented for the first time a sufficient and necessary condition of separability for the generalized Werner states. Inspired by their ideas, we generalized their method to a more general case. We obtain a sufficient and necessary condition for the separability of a specific class of N d-dimensional system (qudits) states, namely special generalized Werner state (SGWS): , where is an entangled pure state of N qudits system and α_i satisfies two restrictions: (i) ; (ii) Matrix , where , is a density matrix. Our condition gives quite a simple and efficiently computable way to judge whether a given SGWS is separable or not and previously known separable conditions are shown to be special cases of our approach.     

Absorption spectra of AsH2 radical in 435-510 nm by cavity ringdown spectroscopy

The absorption spectra of jet-cooled AsH₂ radicals were recorded in the wavelength range of 435-510 nm by cavity ringdown spectroscopy. The AsH₂ radicals were produced by pulsed DC discharge in a molecular beam of a mixture of AsH₃, SF₆, and argon. Seven vibronic bands with fine rotational structures have been identified and assigned as the , , and (n = 1-3) bands of the electronic transition. Based on the previous studies of AsH₂ radical, rotational assignments and rotational term values for each band were obtained, and the molecular parameters including vibrational constants, rotational constants, centrifugal distortion constants, and spin-rotation interaction constants were also determined.     

Resonant enhancement of the formation of hydrogen-helium muonic molecules

Formation of muonic molecules and , where J is rotational quantum number, in electron conversion process is investigated at collision energies between 0.004 eV and 50 eV. Corresponding reaction rates are calculated in adiabatic approximation for the three-body Coulomb problem. Significant enhancement of the rates for and is found near 7 eV and 30 eV, respectively. It is shown that the enhancement is due to resonances present in elastic and scattering at these energies. Acceleration of dμ atoms up to the resonant energy could be realized in triple H-D-³He mixture due to the muon transfer from protium to deuterium. Experimental investigation of nuclear synthesis from molecular state directly formed in the mixture is suggested.