Search results for "Spectroscopy"

Micellization in Model Surfactant Systems

1999

Formation of micelles in model lattice surfactant systems was studied by a novel methodology based on grand-canonical Monte Carlo simulations. The methodology involves combining free-energy information from a series of simulations in small systems by histogram reweighting. The solution osmotic pressure as a function of overall volume fraction of surfactant shows a sharp break at the critical micelle concentration (cmc) at sufficiently low temperatures. Studies in larger systems at appropriate values of the surfactant chemical potential are used to investigate the size distribution of micellar aggregates. The methodology allows for a clear distiction between micellization and macroscopic pha…

Multiconfigurational Perturbation Theory: Applications in Electronic Spectroscopy

2007

Electron Energy Loss and DFT/SCI Study of the Singlet and Triplet Excited States of Aminobenzonitriles and Benzoquinuclidines:  Role of the Amino Gro…

1999

Spectroscopic consequences of varying the twist angle of the amino group in aminobenzonitrile systems in the electronic ground state are investigated by applying electron energy loss (EEL) spectroscopy and density functional theory to 4-N,N-dimethylaminobenzonitrile (DMABN), 4-N,N-dimethylamino-3,5-dimethylbenzonitrile (MMD), benzoquinuclidine (BQ), and 6-cyanobenzoquinuclidine (CBQ). A number of singlet and triplet excited states was observed and assigned with the help of DFT/SCI theory. The results characterize the gas-phase spectroscopy of the molecules and verify to within 0.3 eV the predictive power of DFT/SCI theory for vertical states over a wide range of twist and pyramidalization a…

Structure and luminescence of GaN layers

2001

Abstract GaN films grown on 〈1 1 1〉 Si substrate by means of low pressure MOCVD technique in a horizontal flow quartz reactor are characterized by different thin layer analysis methods. The polycrystalline hexagonal structure of the GaN layers has been checked by means of grazing incidence X-ray diffractometry and IR spectroscopy. Cathodoluminescence (CL) spectra and their time kinetics are studied. The mean decay time of the 3.44 eV UV bound exciton transition is below 1 ns, whereas the 3.26 eV violet band shows a slow hyperbolical decay over about 1 μs. A third yellow band appears at 2.12 eV due to transitions via localized states.

Contact Potentials, Fermi Level Equilibration, and Surface Charging.

2016

This article focuses on contact electrification from thermodynamic equilibration of the electrochemical potential of the electrons of two conductors upon contact. The contact potential difference generated in bimetallic macro- and nanosystems, the Fermi level after the contact, and the amount and location of the charge transferred from one metal to the other are discussed. The three geometries considered are spheres in contact, Janus particles, and core-shell particles. In addition, the force between the two spheres in contact with each other is calculated and is found to be attractive. A simple electrostatic model for calculating charge distribution and potential profiles in both vacuum an…

Resonance ionization spectroscopy of fermium (Z=100)

2003

Laser spectroscopy has been applied for the first time to measure resonant transition frequencies of fermium (Zs 100). A number of 2.7=10 atoms was electrodeposited on a Ta filament and covered with a 1 mm Ti layer. Fm 10

Local electrochemical impedance measurements on inclusion-containing stainless steels using microcapillary-based techniques

2009

MnS inclusions are good precursor sites for pitting corrosion of stainless steel. The objective of this paper was to quantify the passive properties of resulfurized stainless steel after immersion in chloride media. This was done by combining microcapillary techniques with electrochemical impedance spectroscopy and numerical analysis (specific equivalent circuit). It was shown that sulfur species produced in the electrolyte during the dissolution of inclusions react with the native passive film to CrS and FeSO 4 . Local electrochemical impedance spectroscopy measurements provided data describing the behaviour of the affected matrix at the microscale. For example, the value of the charge tra…

Electrochemical capacitance spectroscopy and capacitive relaxation of the changeover process in iron hexacyanoferrate molecular compound

2010

Abstract In this work it was proposed the use electrochemical capacitance spectroscopy (ECS) to evaluate the storage process during changeover in FeHCF compound. The approach is equivalent to electrochemical impedance spectroscopy (EIS) albeit from such analysis it was possible to focus attention on the capacitive and dielectric relaxation instead of the dispersive relaxation related to charge transfer. From such approach it was possible to obtain complementary information on the role played by [Fe 2+ (CN) 6 ] 4− vacancies during the changeover process. It was observed that Fe 3+ (NC) 5 OH − clusters located in these vacancies mediate an electronic and ionic coupled trapping/detrapping proc…

Adsorbed CO on group 10 metal fragments: A DFT study

2009

DFT calculations on the helicopter and cartwheel rotations of one CO molecule adsorbed at the bridge site on metal-surface fragments, characterized by two (M(8)) or three (M(14)) metal-atom layers (M = Ni, Pd, Pt) were performed by the B3LYP[LANL2DZ+6-31 g(d,p)] method, to rationalize the adsorption energetics and the steric hindrance characteristics of surface CO molecules. Potential Energy Surfaces were obtained, either fixing the C-O bond-length or allowing it to change. The behavior of the three metals, as obtained from the study of the configurational space characterizing the CO adsorption on the fragments was explained on the basis of the interaction energies involved in the different…

Li-ion diffusion in Li_{x}Nb_{9}PO_{25}$

2013

Abstract Wadsley–Roth phase Li x Nb 9 PO 25 has been studied as a potential candidate for anode material of Li-ion batteries. Its crystal structure, which consists of ReO 3 -type blocks of NbO 6 octahedra connected with PO 4 tetrahedra, provides a good stability and performance during Li + insertion/removal. Li-ion chemical diffusion coefficient ( D chem ) in Li x Nb 9 PO 25 was determined by means of potentiostatic intermittent titration technique and electrochemical impedance spectroscopy. Different data treatments (classical Warburg equation or the model of an electrode system with ohmic potential drop and/or slow kinetics of the interfacial Li + ion transfer across the electrode/electro…