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Publikováno v:
Journal of Non-Crystalline Solids. 353:605-609
This paper introduces a model of the E γ ′ center involving a twofold coordinated silicon or germanium atom as precursor. This one relaxes in its positively charged state through interaction with a neighboring oxygen atom forming a threefold coord
Publikováno v:
Journal of Non-Crystalline Solids. 311:83-88
We investigate the influence of temperature on photoluminescence (PL) in Ge-doped silica glass. Under 270 nm excitation, we observe only one PL band at 424 nm at room temperature (RT). This band shifts to 436 nm with cooling (4 K), and a new PL band
Publikováno v:
Modelling and Simulation in Materials Science and Engineering. 9:465-483
We describe a new way to simulate the structure of vitreous silica. Using an improved semi-empirical code, we simulate the condensation of SiO2 molecules (typically 27 SiO2 molecules) into aggregates, stopping the computation at the first local total
Publikováno v:
High Performance Polymers. 13:S197-S215
The polyoxadiazole synthesis in P2O5/CH3SO3H solution has been improved by precipitation of the reaction mixture in cold NMP. The polyoxadiazole obtained by this process did not contain uncyclized hydrazide moieties and was more stable in strongly ac
Publikováno v:
Journal of Applied Physics. 89:165-168
A thermodynamic approach based on the existence of a local equilibrium is used to evaluate the temperature dependence of the number of defects responsible for hole trapping (oxygen vacancies transformed into E′ centers) near the Si–SiO2 interface
Publikováno v:
Modelling and Simulation in Materials Science and Engineering. 8:763-773
The oxygen vacancy in silica is characterized theoretically using an ab initio unrestricted Hartree-Fock, embedded-cluster approach. Two models are adopted for the host crystal, ?-quartz and ?-cristobalite. The defect formation energy, the transition
Publikováno v:
Radiation Effects and Defects in Solids. 149:89-95
Detailed measurements of luminescence decay kinetics in Ge doped silica fiber have been carried out for different excitation energies from 3 to 7.7 eV and luminescence detection energy from 2 to 4eV. The decay kinetics of luminescence is rather well
Equilibrium and non-equilibrium solvent effects in electrophilic halogenation of ethylenic compounds
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 371:107-116
Alkene halogenation belongs to a class of reactions known to be extremely sensitive to the environmental effect. In this article we discuss different aspects of the problem through ab initio calculations. Discrete and continuum models for the solvent
Publikováno v:
Polymer Bulletin. 35:285-290
A new synthetic route to polyimides was studied on monofunctional model compounds by the reaction of various 4-substituted phenyl-phthalisoimides with paratoluidine to form asymmetrically substituted diphthalamides followed by thermal cyclization to