نتایج جستجو برای: electron localization function
تعداد نتایج: 1602634 فیلتر نتایج به سال:
The electron-reorganization along the concerted and stepwise pathways associated with the non-polar Diels-Alder reaction between cyclopentadiene (Cp, 1) and ethylene (2) has been studied using the topological analysis of the electron localization function (ELF) at the B3LYP/6-31G(d) level of theory. ELF results for the concerted mechanism stresses that the electron-reorganization demanded on th...
Wepresent a nonperturbative approach which allows to evaluate the weak localization correction to the conductivity of disordered conductors in the presence of interactions. The effect of the electron-electron interaction on the magnetoconductance is described by the function A(t) exp(−f(t)). The dephasing time is determined only by f(t), and this time remains finite down to T = 0 due to the ele...
In recent years, semiconductor nanostructures have become the model systems of choice for investigation of electrical conduction on short length scales. Quantum transport is studied in a two dimensional electron gas because of the combination of a large Fermi wavelength and large mean free path. In the present work, a numerical method is implemented in order to contribute to the understanding ...
Stoichiometric-deficient lithiation of (2,6-diisopropylphenyl)(4-methylpyridin-2-yl)amine and reaction with [(cod)PdCl2] (cod = 1,5-cyclooctadiene) yield a dimeric Pd complex. X-ray structural analysis of this complex reveals a very short Pd-Pd distance (2.429 A). Topological analysis of the electron density and the electron localization function from scalar relativistic density functional theo...
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The electron-phonon interaction in thin Ag nanofilms epitaxially grown on Cu(111) is investigated by temperature-dependent and angle-resolved photoemission from silver quantum-well states. Clear oscillations in the electron-phonon coupling parameter as a function of the silver film thickness are observed. Different from other thin film systems where quantum oscillations are related to the Fermi...
Using a tight-binding model and transfer-matrix technique, as well as Lanczos algorithm, we numerically investigate the nature of the electronic states and electron transmission in site, bond and mixing Fibonacci model chains. We rely on the Landauer formalism as the basis for studying the conduction properties of these systems. Calculating the Lyapunov exponent, we also study the localization...
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