Dataset Information

RELATIVISTIC MR-MP ENERGY LEVELS FOR L-SHELL IONS OF SULFUR AND ARGON.

ABSTRACT: Calculated level energies for valence and K-vacancy states are provided for the ion series S VII - S XIV and Ar IX - Ar XVI. The calculations were performed with the relativistic Multi-Reference Mxller-Plesset Perturbation Theory method (MR-MP). The data set includes all the level energies with configurations 1s 22(s, p) q , 1s 22(s, p) q-1 nl, 1s 12(s, p) q+1, 1s 12(s, p) q nl, 2(s, p) q+2 and 2(s, p) q+1 nl, where 1 ? q ? 8, n ? 5 and l ? 3. We have compared our results with data from the National Institute of Standards and Technology (NIST) on-line database and with previous calculations. The average deviation of valence level energies ranges from 0.16 eV in Ne-like ions to 0.01 eV in Li-like ions, showing that the present MR-MP valence level energies are highly accurate. In the case of K-vacancy states, the deviation is generally below 0.3 eV for Li-like S XIV and Ar XVI. The deviation for K-vacancy energies in other L-shell ions (Be-, B-, C-, N- and O-like Ar ions) is higher but likely because the NIST-recommended values have a higher uncertainty. The data set includes many n = 4 and n = 5 valence and K-vacancy levels in L-shell ions of S and Ar not previously reported. The data can be used for line identification and modeling of L-shell ions of S and Ar in astrophysical and laboratory-generated plasmas, and as energy references in the absence of more accurate laboratory measurements.

SUBMITTER: Santana JA

PROVIDER: S-EPMC6200352 | biostudies-literature | 2018 Oct

REPOSITORIES: biostudies-literature

ACCESS DATA

Publications

RELATIVISTIC MR-MP ENERGY LEVELS FOR L-SHELL IONS OF SULFUR AND ARGON.

Santana Juan A JA Lopez-Dauphin Nahyr A NA Morales Butler Emmanuel J EJ Beiersdorfer Peter P

The Astrophysical journal. Supplement series 20181023 2

Calculated level energies for valence and K-vacancy states are provided for the ion series S VII - S XIV and Ar IX - Ar XVI. The calculations were performed with the relativistic Multi-Reference Mxller-Plesset Perturbation Theory method (MR-MP). The data set includes all the level energies with configurations 1s 22(s, p) q , 1s 22(s, p) q-1 nl, 1s 12(s, p) q+1, ...[more]

PMID: 30369650

Similar Datasets

Project description:Ion beam depth profiling is increasingly used to investigate layers and interfaces in complex multilayered devices, including solar cells. This approach is particularly challenging on hybrid perovskite layers and perovskite solar cells because of the presence of organic/inorganic interfaces requiring the fine optimization of the sputtering beam conditions. The ion beam sputtering must ensure a viable sputtering rate on hard inorganic materials while limiting the chemical (fragmentation), compositional (preferential sputtering) or topographical (roughening and intermixing) modifications on soft organic layers. In this work, model (Csx(MA0.17FA0.83)100-xPb(I0.83Br0.17)₃/cTiO₂/Glass) samples and full mesoscopic perovskite solar cells are profiled using low-energy (500 and 1000 eV) monatomic beams (Ar⁺ and Cs⁺) and variable-size argon clusters (Arn⁺, 75 < n < 4000) with energy up to 20 keV. The ion beam conditions are optimized by systematically comparing the sputtering rates and the surface modifications associated with each sputtering beam. X-ray photoelectron spectroscopy, time-of-flight secondary ion mass spectrometry, and in-situ scanning probe microscopy are combined to characterize the interfaces and evidence sputtering-related artifacts. Within monatomic beams, 500 eV Cs⁺ results in the most intense and stable ToF-SIMS molecular profiles, almost material-independent sputtering rates and sharp interfaces. Large argon clusters (n > 500) with insufficient energy (E < 10 keV) result in the preferential sputtering of organic molecules and are highly ineffective to sputter small metal clusters (Pb and Au), which tend to artificially accumulate during the depth profile. This is not the case for the optimized cluster ions having a few hundred argon atoms (300 < n < 500) and an energy-per-atom value of at least 20 eV. In these conditions, we obtain (i) the low fragmentation of organic molecules, (ii) convenient erosion rates on soft and hard layers (but still different), and (iii) constant molecular profiles in the perovskite layer, i.e., no accumulation of damages.

Dataset Information

RELATIVISTIC MR-MP ENERGY LEVELS FOR L-SHELL IONS OF SULFUR AND ARGON.

Publications

RELATIVISTIC MR-MP ENERGY LEVELS FOR L-SHELL IONS OF SULFUR AND ARGON.

Similar Datasets

OmicsDI is part of the ELIXIR infrastructure

Tweets