Search results for "Metals and Alloys"
showing 10 items of 1325 documents
Theoretical study on the effect of backbone conformation on the electronic structure of poly(di-n-butylsilane)
1993
Abstract We present the results of valence effective Hamiltonian (VEH) calculations on the electronic structure of poly(di-n-butylsilane) in its all-trans and 7/3 conformations. The band structure of all-trans conformation is analyzed in detail and the effects of the backbone conformation on the electronic and optical properties are studied. The VEH results for the 2/1 and 7/3 conformations are in excellent quantitative agreement with photoemission and UV-absorption data and show the reliability of the VEH method to deal with organopolysilanes.
Valence instabilities and inhomogeneous mixed valence in some ternary europium compounds
1997
Abstract Photoemission spectra and TB-LMTO-ASA band structure calculations of some mixed valency europium compounds hve been studied. The band structures are compared with the band structures of the isostructural lanthanum and strontium compounds. Surprisingly a 4f density of states in the vicinity of the Fermi level is observed in inhomogenous mixed valency EuPd 3 B, Eu 3 S 4 , and EuPdP. Indeed a van Hove Singularity (vHS) derived from the d states of La and Pd or p states of boron or phosphorous are found in La 3 S 4 , LaPd 3 B and SrPdP. The valence instability in the Eu compounds is thus not necessarily due to Eu 4f states. The results also provide some ground for the assumption that i…
Photomagnetic effect in a cyanide-bridged mixed-valence {FeII2FeIII2} molecular square
2012
The self-assembly of [Fe(III)(Tp)(CN)(3)](-) and [Fe(II)(bik)(2)(S)(2)](2+) affords the cyanide-bridged mixed valence {Fe(III)(2)Fe(II)(2)}(2+) molecular square, which exhibits a photomagnetic effect under laser light irradiation at low temperature and also shows thermal spin-state conversion near ambient temperature.
Theoretical calculations on the valence electronic structure of naphthalocyanine: comparison with experimental photoemission data
1993
Abstract We present a theoretical investigation of the electronic structure of metal-free 2,3-naphthalocyanine (2,3-H2Nc) using the valence effective Hamiltonian (VEH) technique. The VEH-DOVS curves obtained for 2,3-H2Nc are correlated with those calculated for naphthalene molecule and a one-to-one correspondence is found. From the electronic structure standpoint, naphthalocyanine has to be viewed as formed by joining four naphthalene moieties to the central carbon-nitrogen ring. An excellent quantitative agreement is found between VEH-DOVS curves and experimental photoemission data.
Investigation of diffusion and electromigration of hydrogen in palladium and PdAg alloy
1999
Abstract Diffusion and electromigration of hydrogen in PdH 0.1 , Pd 77 Ag 23 H 0.1 and Pd 50 Ag 50 H 0.1 alloy were measured by means of resistivity method. It is known that hydrogen migrates towards the cathode within the temperature range of 300–473 K in the PdH 0.1 and Pd 77 Ag 23 H 0.1 system. In Pd 50 Ag 50 H 0.1 , hydrogen migrates towards the cathode below 400 K, but towards the anode at higher temperatures. Its effective valency increases together with temperature. At the same time it satisfies the linear dependence on inverse specific resistance ρ : Z eff = Z i +( k / ρ ). The constants Z i and k have the following values: (1.05±0.01) and −(3.81±0.04)×10 −8 Ω m for hydrogen in PdH …
Electronic properties of poly(pyrrylene vinylenes): a theoretical approach
1993
Abstract We present a theoretical investigation of the electronic properties of poly(pyrrylene vinylene) and its methyl and methoxy derivatives by using the valence effective Hamiltonian (VEH) method. Theoretical calculations predict that the electronic properties of poly(pyrrylene vinylene) remain almost unaffected upon methyl substitution, while a noticeable lowering of ∼0.4 eV is obtained for the ionization potential and energy gap upon methoxy substitution. The VEH trends are in quantitative agreement with experimental data reported for poly(thienylene vinylene) derivatives.
Modelling electric field control of the spin state in the mixed-valence polyoxometalate [GeV14O40]8−
2013
International audience; : The two-electron reduced mixed-valence polyoxometalate [GeV14O40](8-) presents an unusual paramagnetic behaviour as a consequence of the partial trapping of these electrons. The effect of applying an electric field is that of inducing antiferromagnetic coupling between the two delocalized electronic spins.
Theoretical characterization of the electronic properties of unsymmetrical phthalocyanine analogues
1993
Abstract The electronic structure of unsymmetrical phthalocyanine-based compounds is investigated using the nonempirical valence effective Hamiltonian (VEH) method. The VEH results predict a slight but continuous destabilization of the HOMO level and a monotonous narrowing of the HOMO-LUMO energy gap as the size of the system increases. The theoretical trends are found to agree with optical absorption experimental data and show that the optical properties of phthalocyanine can be monitored by adjusting the size of the π-conjugated macrocycle.
The impact of intercellular communication for the generation of complex multicellular prevascularized tissue equivalents
2019
In reconstructive surgery the use of prevascularized soft tissue equivalents is a promising approach for wound coverage of defects after tumor resection or trauma. However, in previous studies to generate soft tissue equivalents on collagen membranes, microcapillaries were restricted to superficial areas. In this study, to understand which factors were involved in the formation of these microcapillaries, the levels of the angiogenic factors vascular endothelial growth factor (VEGF), Interleukin-8 (IL-8), and basic fibroblast growth factor (bFGF) in the supernatants of the tissue equivalents were examined at various time points and conditions. Additionally, the influence of these factors on …
One-sensor electronic olfactometer for rapid sorting of fresh fruit juices
2001
Abstract A low-cost electronic olfactometer was developed, based on virtual sensors array (an array of signals from a single metal oxide sensor) and on our proprietary semi-automated sampling system. This concept enables us to drastically improve the sensitivity and selectivity of the entire olfactometer to make it suited to food products analysis. Each step of the prototype was checked separately in earlier work, and finally the system performance was evaluated first on pure chemicals, and then at-line for grape juice during grape-harvesting in Champagne. It is shown that over a 3-week vintage period, the drift of the unique-sensor was quite low (absolute baseline value: avg., 2152; std., …