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Graphical demonstration of the CP path labels of the studied systems plotted using Multiwfn package 3.7 (http://sobereva.com/multiwfn/download.html) and the visual dynamic simulation (VMD) software package 1.9.446 which is available at https://www.ks.uiuc.edu/Development/Download/download.cgi?Pa...
binary compoundsmobilitygalliumphosphoruscrystaldevicetechnologytemperatureIt has been found that the gas-phase diffusion of gallium and phosphorus atoms into silicon provides not only the compensation but also partial interaction of the elements with each other. Analysis under a scanning electron microscope ...
These differences in adsorption energies could be attributed to the electronic and structural properties of the involved elements and compounds. Factors such as electronegativity, atomic size, and electronic structure contribute to the strength of the adsorption. Moreover, the presence of heteroatoms like...
Then, an antisymmetric HF or Kohn-Sham (KS) determinant is formed. The difference in energy of this with respect to the fragments is called the Pauli energy, Δ𝐸𝑃𝑎𝑢𝑙𝑖. Finally, the relaxation energy that takes this antisymmetrised system to the interacting complex is called ...
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This characteristic means that the QTAIM is equally applicable to electronic structures obtained using any quantum chemical methodology and, since it analyzes the physically observable electron density, it can be applied to experimentally-determined data [21,58]. Complexes of the f-elements typically ...