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Autoionization Rates for Sodium- and Magnesium-Like Tungsten and Gold

100%
Günday Konan G., Özdemir L.
Acta Physica Polonica A
|
2017
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vol. 132
|
issue 4
1290-1293
EN
The autoionization process has an important role in many areas such as satellite line formation, inner-shell ionization, and diagnostics of astrophysical and fusion plasmas. We have here reported autoionization rates for some levels of Na-like tungsten (W⁶³⁺) and gold (Au⁶⁸⁺), and Mg-like tungsten (W⁶²⁺) and gold (Au⁶⁷⁺) using AUTOSTRUCTURE atomic code. In calculations, the Breit interactions, quantum electrodynamics and configuration interaction effects have been considered. The results obtained for tungsten ions have been compared with other available results. Also new results for gold ions have been presented.
2
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A first-principles study of π-conjugated thiol phenothiazine derivatives adsorbed on Au(111) surface

76%
Morari C., Bogdan D., Turcu I.
Open Physics
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2009
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vol. 7
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issue 2
332-339
EN
We present an extensive theoretical study of a series of phenothiazine derivatives adsorbed on Au(111). A series of experimentally accessible quantities are calculated (ultra-violet photoemission spectra, scanning tunneling microscopy images). All simulations were performed by using DFT techniques and LCAO expansion of the molecular orbitals. The microscopic picture established in this work provides a deeper understanding of the interfacial processes that govern the working principle of single-molecule electronics and organic electronic devices.
3
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Electronic and Optical Properties of Heterostructures based on Indium Chalcogenides

52%
Kharkhalis L., Glukhov K., Babuka T.
Acta Physica Polonica A
|
2017
|
vol. 132
|
issue 2
319-321
EN
The models of the heterostructures based on the β-InSe, In₄Se₃ and In₄Te₃ crystals were proposed and the first-principles study of their electronic and optical properties were presented. The band spectra, the spatial distributions of the electron density and the absorption coefficients for different polarizations along crystal axes for the heterostructures of the (In₄Se₃)_m/(In₄Te₃)_m and β-InSe/In₄Se₃ type were calculated. The evolution of the changes in both energy spectrum and optical functions of the heterostructures in comparison with the bulk crystals has been analyzed. Our calculations point out the heterostructures stability and good agreement with the experimental investigations of the photosensitivity in the near and middle infrared region.
4
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On excited states of the Au3 cluster: an ab initio study

52%
Rusakov A., Zaitsevskii A.
Open Physics
|
2008
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vol. 6
|
issue 4
771-774
EN
Excited electronic states of the Au3 cluster are studied within the shape-consistent small-core relativistic pseudopotential model using many-body multipartitioning perturbation theory. Vertical transition energies and dipole moments are evaluated. For highly symmetric isomer, these theoretical results are in reasonable agreement with spectroscopic data from experiments.
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