Search results for " Transition"

Atomic layer deposition of polyimide thin films

2007

The atomic layer deposition (ALD) of different polyimide thin films has been studied. We have demonstrated self-limiting ALD deposition of PMDA–DAH, PMDA–EDA, PMDA–ODA and PMDA–PDA thin films at 160 °C. The maximum deposition rate of 5.8 A cycle−1 was obtained for the PMDA–DAH process. Although the deposition rate was high at 160 °C, a sudden decrease was observed when the temperature was increased. Regardless of the process studied, no film growth was obtained at 200 °C or above. Deposited polyimide films were analysed by FTIR, AFM and TOF-ERDA. According to the FTIR measurements, imide bonds were formed already in as-deposited films indicating polyimide formation without any additional th…

Oscillatory Changes of the Heterogeneous Reactive Layer Detected with the Motional Resistance during the Galvanostatic Deposition of Copper in Sulfur…

2015

Metallic copper was galvanostatically deposited on quartz|gold resonant electrodes by applying a constant current in a 0.5 M CuSO4/0.1 M H2SO4 aqueous solution. Galvanostatic copper deposition is one of the best methodologies to calibrate the electrochemical quartz crystal microbalances (EQCM), a gravimetric sensor to evaluate changes in mass during the electrochemical reactions through the Sauerbrey equation. The simultaneous measurement of mass, current density, and motional resistance by an EQCM with motional resistance monitoring allows us to characterize the processes occurring on the electrode surface and at the interfacial regions with unprecedented detail. During the galvanostatic c…

Bader’s topological analysis of the electron density in the pressure-induced phase transitions/amorphization in α-quartz from the catastrophe theory …

2013

In this work, the Bader's topological analysis of the electron density, coupled with Thom's catastrophe theory, was used to characterize the pressure-induced transformations in α-quartz. In particular, ab initio calculations of the α-quartz structures in the range 0-105 Gpa have been performed at the HF/DFT exchange-correlation terms level, using Hamiltonians based on a WC1LYP hybrid scheme. The electron densities calculated throughout the ab initio wave functions have been analysed by means of the Bader's theory, seeking for some catastrophic mechanism in the sense of Thom's theory. The analysis mainly showed that there is a typical fold catastrophe feature involving an O-O interaction at …

A Bader’s topological approach for the investigation of the high pressure stability field of the Mg-perovskite phase

2014

The pressure-induced ringwoodite to Mg-perovskite and periclase post-spinel phase transition: a Bader’s topological analysis of the ab initio electro…

2011

In order to characterize the pressure-induced decomposition of ringwoodite (c-Mg2SiO4), the topological analysis of the electron density q(r), based upon the theory of atoms in molecules (AIM) developed by Bader in the framework of the catastrophe theory, has been performed. Calculations have been carried out by means of the ab initio CRYSTAL09 code at the HF/DFT level, using Hamiltonians based on the Becke- LYP scheme containing hybrid Hartree– Fock/density functional exchange–correlation terms. The equation of state at 0 K has been constructed for the three phases involved in the post-spinel phase transition (ringwoodite -> Mg-perovskite + periclase) occurring at the transition zone–lower…

The electronic spectrum of pyrrole

1999

The electronic spectrum of pyrrole has been investigated by performing calculations using a hierarchy of coupled-cluster models consisting of CCS, CC2, CCSD, and CC3. Basis-set effects have been investigated by carrying out calculations using correlation-consistent basis sets augmented with functions especially designed for the description of Rydberg states. Oscillator strengths, excited state dipole moments, and second moments of the electronic charge distributions have been used to characterize the electronic transitions and final states. Structures and vibrational frequencies have been calculated for a few selected states, and the importance of distinguishing between vertical and adiabat…

Different scenarios of electric mobility: Current situation and possible future developments of fuel cell vehicles in Italy

2020

The diffusion of electric vehicles in Italy has started but some complications weight its spread. At present, hybrid technology is the most followed by users, due particularly to socioeconomic factors such as cost of investment and range anxiety. After a deep discussion of the Italian scenario, the aim of the paper is to recognize whether fuel cell technology may be an enabling solution to overcome pollution problems and respect for the environment. The opportunity to use fuel cells to store electric energy is quite fascinating&mdash

Low temperature optical spectroscopy of low-spin ferric hemeproteins

1996

We report the Soret absorption spectra (500-350 nm) of the cyanomet derivatives of human hemoglobin and horse myoglobin, in the temperature range 300-20 K and in two different solvents (65% v/v glycerol-water or 65% v/v ethylene glycol-water). In order to obtain information on stereodynamic properties of active site of the two hemeproteins, we perform an analysis of the band profiles within the framework of electron-vibrations coupling. This approach enables us to single out the various contributions to the spectral bandwidth, such as those arising from non-radiative decay of the excited electronic state (homogeneous broadening) and from the coupling of the electronic transition i) with hig…

Model calculations for wetting transitions in polymer mixtures

1985

Partially compatible binary mixtures of linear flexible polymers are considered in the presence of a wall which preferentially adsorbs one component. Using a Flory-Huggins type mean field approach, it is shown that in typical cases at two-phase coexistence the wall is always « wet », i.e. coated with a macroscopically thick layer of the preferred phase, and the transition to the non wet state occurs at volume fractions of the order of 1/~N (where N is the chain length) at the coexistence curve. Both first and second order wetting transitions are found, and the variation of the surface layer thickness, surface excess energy and related quantities through the transition is studied. We discuss…

Finite Size Effects in Thin Film Simulations

2003

Phase transitions in thin films are discussed, with an emphasis on Ising-type systems (liquid-gas transition in slit-like pores, unmixing transition in thin films, orderdisorder transitions on thin magnetic films, etc.) The typical simulation geometry then is a L xL x D system, where at the low confining L x L surfaces appropriate boundary “fields” are applied, while in the lateral directions periodic boundary conditions are used. In the z-direction normal to the film, the order parameter always is inhomogeneous, due to the boundary “fields” at the confining surfaces. When one varies the temperature T from the region of the bulk disordered phase to a temperature below the critical temperatu…