نتایج جستجو برای: partial atomic charge
تعداد نتایج: 453230 فیلتر نتایج به سال:
All-electron density-functional calculations are performed to study atomic structure and electronic properties of the nonpolar surfaces, namely zinc blende ~110! and wurtzite (10 1̄ 0) of AlN. Both surfaces are modeled using a two-dimensional periodic slab allowing the relaxation of the first two surface layers in the calculations. The results predict a small layer rotation angle accompanied by ...
ar X iv : p hy si cs / 0 31 01 23 v 2 2 7 O ct 2 00 3 Small rare gas clusters in soft X - ray pulses
We develop a microscopic model for the interaction of small rare gas clusters with soft X-ray radiation. It is shown that, while the overall charging of the clusters is rather low, unexpectedly high atomic charge states can arise due to charge imbalances inside the cluster. The mechanism does not require unusually high absorption rates, and the heating can be described by standard inverse brems...
An implementation of the Hirshfeld (HD) and Hirshfeld-Iterated (HD-I) atomic charge density partitioning schemes is described. Atomic charges and atomic multipoles are calculated from the HD and HD-I atomic charge densities for arbitrary atomic multipole rank l(max) on molecules of arbitrary shape and size. The HD and HD-I atomic charges/multipoles are tested by comparing molecular multipole mo...
The existing experimental data for the deuteron charge radius are discussed. The data of elastic electron scattering are inconsistent with the value obtained in a recent atomic physics experiment. Theoretical predictions based on a nonrelativistic description of the deuteron with realistic nucleon-nucleon potentials and with a rather complete set of meson-exchange contributions to the charge op...
Relativistic quantum mechanics predicts that when the charge of a superheavy atomic nucleus surpasses a certain threshold, the resulting strong Coulomb field causes an unusual atomic collapse state; this state exhibits an electron wave function component that falls toward the nucleus, as well as a positron component that escapes to infinity. In graphene, where charge carriers behave as massless...
Dye-sensitized solar cells (DSSCs) utilize high surface area metal oxide sintered particle networks to absorb molecular dyes and transport injected charge carriers. While this sintered particle architecture allows liquid electrolyte DSSCs to achieve efficiencies up to 11%, slow charge transport through the semiconductor network limits the amount of modification that can be made to the electroly...
In this paper, we present a theoretical analysis of the molecular structure conjugated molecule TTPA-TTF at DFT level using B3LYP method and 6-31G (d) basis set. The mole-cule presented twisted configuration, which gave it good solubility in different organic solvents. Partial atomic charge, electrostatic potential (MEP) map, global reactivity descriptors highlight reactive sites with possible ...
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