Theoretical study of the electronic structure of LiNa and LiNa<Superscript>+</Superscript> molecules

Adiabatic potential energy, spectroscopic constants, dipole moments, and vibrational levels of the lowest electronic states of the alkali dimer LiNa molecule dissociating into Na (3s, 3p, 4s, 3d, and 4p) + Li (2s, 2p, 3s, and 3p) in ^1,3Σ, ^1,3Π, and ^1,3Δ symmetries are presented. Adiabatic results are also reported for ²Σ, ²Π, and ²Δ electronic states of the molecular ion LiNa⁺ dissociating into Li (2s, 2p, 3s, and 3p) + Na⁺ and Li⁺  + Na(3s, 3p, 4s, 3d, and 4p). We use an ab initio approach involving a non-empirical pseudopotential for the Li (1s²) and Na (1s²2s²2p⁶) cores and core valence correlation correction. A very good agreement is obtained for some lowest states of the LiNa and LiNa⁺ molecules for spectroscopic constants with the available theoretical works. The existence of numerous avoided crossings between electronic states of ²Σ and ²Π symmetries is related to the charge transfer process between the two ionic systems Li⁺Na and LiNa⁺.     

A phase field model for vesicle–substrate adhesion

In this paper, a phase field model is developed for vesicle adhesion involving complex substrate and vesicle geometries. The model takes into account an adhesion potential that depends on the distance of vesicle to the substrate. A variational problem is solved in a 3D computational domain by minimizing the contribution of bending elastic energy and the adhesion energy under the constraints of total surface area and volume, described via a phase function. An adaptive finite element method is used to efficiently compute the numerical solutions of the model. The computational results are validated through comparison of several axisymmetric shapes with the sharp-interface ODE solution. Moreover, we compute shapes for non-axisymmetric situations to support the observation that concave substrates favor adhesion.     

Energy dependence of electron mobility in metallic nanowires

We study the electron drift mobility in a metallic nanowire (at low temperature) as a function of both electron energy and electrochemical potential from considerations relative to energy-dependent conductance and carrier spatial density. In fact, a mathematical expression for the electron mobility, when electronic energy equals Fermi energy (resonant states), valid for negative values of the electrochemical potential is derived.     

Exact diagonalization studies on two-band minimal model for iron-based superconductors

In order to explore a superconducting mechanism on iron-based superconductors, we numerically study a two-band minimal model considering two degenerate d_xz and d_yz orbitals on Fe atom. We perform exact diagonalization on a two-band and two-leg square ladder totally composed of 10 lattice sites, which is computationally equivalent to 4-leg 20-sites square-Hubbard-ladder. Consequently, we find that a robust pairing occurs in a wide parameter range when the intra-orbital repulsive interaction becomes smaller than the inter-orbital one. Moreover, the obtained binding energy can grow into much larger value than that obtained in the single band Hubbard model depending on the parameter range.     

Mechanics of atoms interacting with a carbon nanotorus: optimal configuration and oscillation behaviour

In this paper, we investigate a carbon nanotorus as a caged molecular structure interacting with an atom. Assuming that the atom is located along the central axis perpendicular to the torus, the interaction energy of the system is determined using the continuum approximation together with the Lennard-Jones potential. This approach avoids the intensive computational calculations that are involved in other modelling approaches. Numerical results are presented in terms of dimensionless variables. The results show that the optimal major radius of the torus has a linear relationship with its minor radius when the atom is symmetrically situated along the torus axis. When the atom is offset from this axis, the minimum energy location shifts away from the centre as the ratio of the major and minor radii exceeds the value of 0.90. Finally, the oscillatory behaviour for the carbon atom is investigated. Our findings predict a novel nano-oscillator which can produce frequencies in the gigahertz range.     

Optical shuttering action in nematic phase of SMHBLC: observation of a ribbon-like texture

In this study, complexes belonging to supramolecular hydrogen-bonded liquid crystal homologous series are synthesized and characterized. Hydrogen bond is formed between p-n-alkyloxy benzoic acids (nBAO, where n?=?5–11) and chlorobenzoic acid (ClBAO), respectively. The isolated homologues are characterized by various techniques such as polarizing optical microscopic (POM) studies, differential scanning calorimetry (DSC), and Fourier transform–infrared spectroscopy. Based on the POM and DSC studies, the phase diagram has been constructed and discussed. A new smectic ordering, labeled as smectic R, has been characterized, which exhibits a ribbon-like texture. This phase is observed in the complexes pertaining to the higher homologous series. Tilt angle in this phase has been experimentally deduced and the results are fitted to the power law which concurs with the mean-field theory predicted value. Optical shuttering action in the homologue has been detected in the nematic phase and the results are also discussed.     

Thermoluminescence characterization of the irradiated minerals extracted from nopal

The mineral fraction from dehydrated nopal leaves (Opuntia ficus indica) belonging to the Cactaceae family was extracted and selected by sizes of 10 and 74 μm and exposed to ⁶⁰Co gamma radiation at different doses in the range 70 Gy–20 kGy. The glow-curves from these polyminerals show a thermoluminescence (TL) band with one very intense peak at a temperature around 150 °C and a second one emerging in the high temperature region, moving in a large zone of temperature values according to the preparation used and the level of irradiation. The XRD analysis shows a composition of both biominerals as whewellite and weddellite and a mineral fraction as anorthoclase and quartz. The main TL characteristics of the polymineral content of the nopal was analyzed, i.e. the TL response at different doses and fading during storage at room temperature. The activation energy of the traps responsible for the TL emission was also investigated and a possible continuous distribution of traps is discussed. A review of the scientific literature shows that this is the first time that a TL study on nopal ionized by irradiation has been carried out.     

Vibrational properties of the F A (Li+) center in alkali halides

Abstract

The on- or off-axis behavior and the vibrational properties of the F _A (Li⁺) center are investigated in several alkali halides by means of polarized resonant Raman scattering. The observed Raman modes are interpreted and classified according to their nature and frequency. A comparison between on- and off-axis systems and between the vibrational modes of the isolated Li⁺ and the F _A (Li⁺) center reveals a displacement of the Li⁺ equilibrium position parallel to the F _A (Li⁺) defect axis and, due to the small impurity size, away from the adjacent F center.