Search results for "C-S"
showing 10 items of 151 documents
Characterization of the defect density states in MoOx for c-Si solar cell applications
2021
Thin layers of MoOx have been deposited by thermal evaporation followed by post-deposition annealing. The density of states distributions of the MoOx films were extracted deconvoluting the absorption spectra, measured by a photothermal deflection spectroscopy setup, including the small polaron contribution. Results revealed a sub-band defect distribution centered 1.1 eV below the conduction band; the amplitude of this distribution was found to increase with post-deposition annealing temperature and film thickness.
Hot-Carrier Generation in Plasmonic Nanoparticles: The Importance of Atomic Structure
2020
Metal nanoparticles are attractive for plasmon-enhanced generation of hot carriers, which may be harnessed in photochemical reactions. In this work, we analyze the coherent femtosecond dynamics of photon absorption, plasmon formation, and subsequent hot-carrier generation through plasmon dephasing using first-principles simulations. We predict the energetic and spatial hot-carrier distributions in small metal nanoparticles and show that the distribution of hot electrons is very sensitive to the local structure. Our results show that surface sites exhibit enhanced hot-electron generation in comparison to the bulk of the nanoparticle. While the details of the distribution depend on particle s…
Passive Behavior and Passivity Breakdown of AISI 304 in LiBr Solutions through Scanning Electrochemical Microscopy
2014
The passive behavior and passivity breakdown of AISI 304 stainless steel in LiBr solutions has been investigated by means of scanning electrochemical microscopy (SECM). The sample generation - tip collection (SG-TC) mode was used to operate the SECM and the tip potential was biased to detect the electroactive species. The evolution of the current at the ultramicroelectrode tip with the applied potential within the passive range was followed at different LiBr concentrations. Results show that the absolute value of the current at the tip increases with the applied potential. Additionally, SECM was also used to detect stable pits formed on the stainless steel surface in a 0.2 M LiBr solution. …
Atomistic modeling of crystal structure of Ca1.67SiHx
2015
The atomic structure of calcium-silicate-hydrate (C-1.67-S-H-x) has been investigated by theoretical methods in order to establish a better insight into its structure. Three models for C-S-H all derived from tobermorite are proposed and a large number of structures were created within each model by making a random distribution of silica oligomers of different size within each structure. These structures were subjected to structural relaxation by geometry optimization and molecular dynamics steps. That resulted in a set of energies within each model. Despite an energy distribution between individual structures within each model, significant energy differences are observed between the three m…
Ohmic contacts on n-type and p-type cubic silicon carbide (3C-SiC) grown on silicon
2019
This paper is a report on Ohmic contacts on n-type and p-type type cubic silicon carbide (3C-SiC) layers grown on silicon substrates. In particular, the morphological, electrical and structural properties of annealed Ni and Ti/Al/Ni contacts has been studied employing several characterization techniques. Ni films annealed at 950 degrees C form Ohmic contacts on moderately n-type doped 3C-SiC (N-D similar to 1 x 10(17) cm(-3)), with a specific contact resistance of 3.7 x 10(-3) Omega cm(2). The main phase formed upon annealing in this contact was nickel silicide (Ni2Si), with randomly dispersed carbon in the reacted layer. In the case of a p-type 3C-SiC with a high doping level (N-A similar …
Spin state, electronic structure and bonding on C-scorpionate [Fe(II)Cl2(tpm)] catalyst: An experimental and computational study
2020
Abstract The Fe(II) spin state in the condensed phase of [Fe(II)Cl2(tpm)] (tpm = [tris(pyrazol-1-yl)methane]; 1) catalyst has been determined through a combined experimental and theoretical investigation of X-Ray Absorption Spectroscopy (XAS) at the FeL2,3-edges and NK-edge. Results indicated that in this phase a mixed singlet/triplet state is plausible. These results have been compared with the already know Fe singlet spin state of the same complex in water solution. A detailed analysis of the electronic structure and bonding mechanism of the catalyst showed that the preference for the low-spin diamagnetic ground state, strongly depends upon the ligands, the bulk solvent and the interactio…
The Influence of Ageing on the Impact Damage of Carbon Epoxy Composites
2011
Abstract This study looks into the influence of ageing on the carbon epoxy composite when impact is applied. Three different stacking sequences were investigated, one sequence with the classic lay-up, whereas the other two have quasi-isotropic and quasi-homogeneous behaviour. The specimens were aged up to 2100 h (3 months) in a climatic chamber with a temperature of 70 °C and relative humidity of 85%. The mass was measured regularly during the hygrothermal ageing treatment. The mass was always measured directly after exiting the climatic chamber and it was noted that for each stacking sequence, the same regular increase in mass is observed until stabilisation. The specimens were then impact…
Morphological analysis of phytoplankton as a tool to assess ecological state of aquatic ecosystems: the case of Lake Arancio, Sicily, Italy
2013
Phytoplankton requires a sufficient supply of light and nutrients to grow. At the same time it is largely entrained in water motion and is subject to grazing from planktonic herbivores. The pelagic life of lake phytoplankton is based on 4 pillars: living in suspension, light harvesting, nutrient uptake, and escape from grazing. Environmental variability and the uneven distribution of resources among and within the different aquatic ecosystems exert a selective pressure on these organisms, which are formed by a single cell or by colonies with either relatively low or high numbers of cells. Phytoplankton displays an amazing morphological variability representing an adaptation to spatial and t…
Theoretical and Experimental Study of the Crystal Structures, Lattice Vibrations, and Band Structures of Monazite-Type PbCrO4, PbSeO4, SrCrO4, and Sr…
2015
The crystal structures, lattice vibrations, and electronic band structures of PbCrO4, PbSeO4, SrCrO4, and SrSeO4 were studied by ab initio calculations, Raman spectroscopy, X-ray diffraction, and optical-absorption measurements. Calculations properly describe the crystal structures of the four compounds, which are isomorphic to the monazite structure and were confirmed by X-ray diffraction. Information is also obtained on the Raman- and IR-active phonons, with all of the vibrational modes assigned. In addition, the band structures and electronic densities of states of the four compounds were determined. All are indirect-gap semiconductors. In particular, chromates are found to have band gap…
Multinuclear Cytotoxic Metallodrugs: Physicochemical Characterization and Biological Properties of Novel Heteronuclear Gold-Titanium Complexes
2011
An unprecedented series of titanocene-gold bi- and trimetallic complexes of the general formula [[(η(5)-C(5)H(5))(μ-η(5):κ(1)-C(5)H(4)(CH(2))(n)PPh(2))TiCl(2)](m)AuCl(x)](q+) (n = 0, 2, or 4; m = 1, x = 1, q = 0 or m = 2, x = 0, q = 1) have been prepared and characterized spectroscopically. The luminescence spectroscopy and photophysics of one of the compounds, [[(η(5)-C(5)H(5))(μ-η(5):κ(1)-C(5)H(4)PPh(2))TiCl(2)](2)Au]PF(6), have been investigated in 2MeTHF solution and in the solid state at 77 and 298 K. Evidence for interfragment interactions based on the comparison of electronic band positions and emission lifetimes, namely, triplet energy transfer (ET) from the Au- to the Ti-containing…