نتایج جستجو برای: electronic density distribution
تعداد نتایج: 1173593 فیلتر نتایج به سال:
To detect POCl3 molecule, adsorption phenomena of this molecule on the pure, Al- and Si-doped BN sheet surfaces were investigated via density functional theory (DFT) approach. The most stable adsorption complexes, including POCl3/BN (O-B), POCl3/Al-BN (O-Al), and POCl3/Si-BN (O-Si), were predicted with the adsorption energies of about -8.64, -37.01 and, -62.01 kcal mol-1, respectively. Upon the...
In our density-functional-based simulations of materials responding to femtosecond-scale laser pulses, we have observed a potentially useful phenomenon: the excited electrons automatically equilibrate to a Fermi-Dirac distribution within ∼100 fs, solely because of their coupling to the nuclear motion, even though the resulting electronic temperature is one to two orders of magnitude higher than...
We employ a positron annihilation technique, the spin-polarized two-dimensional angular correlation of annihilation radiation (2D-ACAR), to measure the spin-difference spectra of ferromagnetic nickel. The experimental data are compared with the theoretical results obtained within a combination of the local spin density approximation (LSDA) and the many-body dynamical mean-field theory (DMFT). W...
We use a quantitative convergent beam electron diffraction based method to image the valence electron density distribution in Ba(Fe1-xCox)2As2. We show a remarkable increase in both the charge quadrupole of the Fe cations and the charge dipole of the arsenic anions upon Co doping from x=0 (Tc=0 K) to x=0.1 (Tc=22.5 K). Our data suggest that an unexpected electronic correlation effect, namely ...
in this paper, using the tight-binding model, we extend the real-space renormalization group method to time-dependent hamiltonians. we drive the time-dependent recursion relations for the renormalized tight-binding hamiltonian by decimating selective sites of lattice iteratively. the formalism is then used for the calculation of the local density of electronic states for a one dimensional quant...
Well-defined crystalline PbSe nanocubes and nanospheres have been synthesized through a simple hydrothermal method by using Pb2+- EDTA and Pb2+- oleylamine complexes at 180°C for different reaction times. Composition and morphology of the samples have been characterized by means of XRD and SEM. Gradual release process of Pb2+ from Pb2+-EDTA and Pb2+-oleylamine complexes can adjust the growth ra...
In this paper, quantum chemical parameters at density functional theory (DFT) B3LYP/6-31G** (d,p) level of theory were calculated for three organic corrosion inhibitors [N-benzoyl-N-(p-aminophenyl) thiourea, N-benzoyl-N-(thiazole) thiourea and N-acetyl-N-(dibenzyl) thiourea. The calculated molecular descriptors such as the HOMO, LUMO, dipole moment, chemical potential (μ), chemical hardness (ղ)...
The reactivity between lithium and the Al13 cluster is studied using the density functional theory and the local density approximation (LDA) for exchange and correlation. The effects caused by the addition of two Li atoms on the structural and electronic properties of the Al cluster are analyzed by calculating equilibrium geometries, binding energies and ionization potentials. The corresponding...
Forest trees demonstrate different distribution patterns, depend on their living condition (Such as pest infestations). Forest density and epidemic pest concentration are hypothetically among the most influential factors. The current study was carried out on distribution pattern of the orchard ermine (Yponomeuta padella) infested hawthorn trees (Crataegus monogyna) in Bazoft river watershed in ...
The distribution of valence electrons in metals usually follows the symmetry of the underlying ionic lattice. Modulations of this distribution often occur when those electrons are not stable with respect to a new electronic order, such as spin or charge density waves. Electron density waves have been observed in many families of superconductors, and are often considered to be essential for supe...
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