An interionic force law for HgCl2 from first-principles molecular calculations

Mercury dichloride is an ionic compound solidifying into a unique layer structure of rod-like monomers, so that unusual structural and physical properties can be expected for its liquid state. We propose a set of pseudoclassical interionic potentials, including three-body forces and electronic-polarization terms, patterned on the results of relativistic first-principles calculations on the molecular monomer, dimer and trimer. The proposed force law will allow structural studies of the condensed phases by molecular-dynamics simulations, with the main aims of exploring the nature of the short-range and intermediate-range order in the melt and the process of ionization at high pressure and temperature.     

Interaction of rotationally aligned and of oriented molecules in gas phase and at surfaces

Recent developments concerning the generation of molecular beams containing oriented/aligned molecules will be reviewed and applications of such tools to the study of elementary processes occurring both in homogeneous and heterogeneous phases will be presented. First we will discuss the case of symmetric top molecules oriented by hexapoles. Here the molecular polarization is obtained by the use of an external field and allows to control which end of the molecular projectile is going to collide with the target. Then we will review the so-called collisional alignment, a molecular polarization phenomenon occurring in supersonic expansions of gaseous mixtures. The key feature, in this case, is the velocity dependence of the alignment degree, which allows the use of mechanical devices to filter out of the beam the molecules having either a random (statistical) or a preferential (non-statistical) spatial distribution of their rotational angular momentum J with respect to the molecular beam axis. The physical mechanisms underlying the collisional alignment will be resumed and some relevant gas-phase experiments demonstrating its occurrence will be illustrated. Application of such methodologies to the investigation of the stereodynamics of elementary processes occurring in gas-surface interaction will be presented and discussed for both weakly and strongly interacting systems.     

Dispersive shock waves in phase-mismatched second-harmonic generation

We investigate wave-breaking and dispersive shock wave formation driven by a pulse undergoing second-harmonic generation in a quadratic medium. We show that the process is accessible in the regime of high phase-mismatch (cascading limit) and weak dispersion. Insight into the phenomenon is obtained by means of a suitable hydrodynamic reduction of the equations that govern the mixing.     

Allometry and growth: A unified view

Allometry is crucial in biology; scaling relations are implied in laws of growth of living systems. The self similarity of Gompertzian growths of biological organisms plays a key role, in this regard, in biological similitude. The origin of allometric relationships and values of the scaling exponents is a source of debate, as well as the origin of the range of biological scales. But, besides biology, scaling and growth characterize many different complex systems. Encompassing these aspects in a unified view is an interesting target. In this paper we propose a coarse but significant model that is applied to astrophysical structures and biological organisms. The inclusion of such different systems suggests applications to fields where allometry is emerging, such as economics, urban planning and the social sciences.     

Stabilization of organic thin film transistors by ion implantation

We report on the effects of low energy ion implantation (N and Ne) in the reduction and control of the degradation of pentacene organic thin film transistors (OTFTs) due to the exposure to atmosphere (i.e. oxygen and water). We have observed that a controlled damage depth distribution preserves the functionality of the devices, even if ion implantation induces significant molecular structure modifications, in particular a combination of dehydrogenation and carbonification effects. No relevant changes in the pentacene thin film thickness have been observed. The two major transport parameters that characterize OTFT performance are the carrier mobility and the threshold voltage. We have monitored the effectiveness of this process in stabilizing the device by monitoring the carrier mobility and the threshold voltage over a long time (over 2000 h). Finally, we have assessed by depth resolved X-ray Photoemission Spectroscopy analyses that, by selectively implanting with ions that can react with the hydrocarbon matrix (e.g. N⁺), it is possible to locally modify the charge distribution within the organic layer.     

Simultaneous near field imaging of electric and magnetic field in photonic crystal nanocavities

The insertion of a metal-coated tip on the surface of a photonic crystal microcavity is used for simultaneous near field imaging of electric and magnetic fields in photonic crystal nanocavities, via the radiative emission of embedded semiconductor quantum dots (QD). The photoluminescence intensity map directly gives the electric field distribution, to which the electric dipole of the QD is coupled. The magnetic field generates, via Faraday's law, a circular current in the apex of the metallized probe that can be schematized as a ring. The resulting magnetic perturbation of the photonic modes induces a blue shift, which can be used to map the magnetic field, within a single near-field scan.     

Ideal homoatomic and heteroatomic photonic crystal molecules

A local tuning of the modes of photonic crystal systems both to blue and to red sides of the resonance is implemented by nano-infiltration/evaporation of water and laser micro-oxidation. This technology is used to completely control coupled photonic nanocavities (photonic crystal molecules). Beside the standard condition of zero detuning between identical modes of the two cavities (homoatomic molecule), we are also able to produce coupling between two modes of different polarization and spatial distribution (heteroatomic molecule).     

<Emphasis Type="Italic">T</Emphasis> = 0 phase diagram of the 1<Emphasis Type="Italic">D</Emphasis> Hubbard model with magnetic interactions in the narrow band limit

In this paper we study a generalization of the Hubbard model by considering spin-spin interactions described by the exchange constant J. An external magnetic field his also taken into account. In the narrowband limit and for the 1D case, we present the exact solution obtained in the framework of the Green’s function formalism, using the Composite Operator Method. We report the T = 0 phase diagram for both ferro (J > 0) and anti-ferro (J < 0) couplings. The competition of the different energy scales (U, J, and h; being U the local charge interaction) generates a variety of phases and different charge and spin orderings.     

Development of ferroelectric liquid crystals with low birefringence

We propose an approach for development of ferroelectric liquid crystals (FLC) with low birefringence Δn. Two basic principles have been used to get lowering of Δn: selection of molecules with short chains of conjugation as components for achiral matrix and averaging of local refractive indices by FLC helical structure. FLC mixtures with low birefringence (0.07 < Δn < 0.10 at wavelength 589.3 nm of sodium line) were elaborated and investigated. They consist of an achiral matrix including both nematic and smectic liquid crystal components and of phenylpyrimidine derivatives as chiral dopants. The materials developed can be used for all basic electro-optical FLC modes such as surface stabilised FLC (SSFLC), deformed helix ferroelectrics (DHF) and electrically suppressed helix (ESH). The mixtures developed allow to reduce the FLC cells chromatic retardance variation due to the weaker birefringence dispersion as compared with the known FLC materials to date.     

Density functional theory,chemical reactivity,and the Fukui functions

Foundations of Chemistry - We review the early works which were precursors of the Conceptual Density Functional Theory. Starting from Thomas–Fermi approximation and from the exact formulation...