| 1. |
- Li, Wenxian, 1989-, et al.
(författare)
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HFSZEEMAN95 : A program for computing weak and intermediate magnetic-field- and hyperfine-induced transition rates
- 2020
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Ingår i: Computer Physics Communications. - : Elsevier BV. - 0010-4655 .- 1879-2944. ; 253
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Tidskriftsartikel (refereegranskat)abstract
- Hfszeeman95 is an updated and extended Fortran 95 version of the Hfszeeman program (Andersson and Jönsson, 2008). Given relativistic atomic state functions generated by the Grasp2018 package (Fischer et al., 2019), Hfszeeman95 together with the accompanying Matlab/GNU Octave program Mithit allows for: (1) the computation and plotting of Zeeman energy splittings of magnetic fine- and hyperfine structure substates as functions of the strength of an external magnetic field, (2) the computation of transition rates between different magnetic fine- and hyperfine structure substates in the presence of an external magnetic field and rates of hyperfine-induced transitions in the field free limit, (3) the synthesization of spectral profiles for transitions obtained from (2). With the new features, Hfszeeman95 and the accompanying Matlab/GNU Octave program Mithit are useful for the analysis of observational spectra and to resolve the complex features due to the splitting of the fine and hyperfine levels.
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| 2. |
- Albertin, S., et al.
(författare)
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Surface optical reflectance combined with x-ray techniques during gas-surface interactions
- 2020
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Ingår i: Journal of Physics D. - : Institute of Physics (IOP). - 0022-3727 .- 1361-6463. ; 53:22
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Tidskriftsartikel (refereegranskat)abstract
- High energy surface x-ray diffraction (HESXRD), x-ray reflectivity (XRR), mass spectrometry (MS) and surface optical reflectance (SOR) have been combined to simultaneously obtain sub-second information on the surface structure and morphology from a Pd(100) model catalyst during in situ oxidation at elevated temperatures and pressures resulting in Pd bulk oxide formation. The results show a strong correlation between the HESXRD and SOR signal intensities during the experiment, enabling phase determination and a time-resolved thickness estimation of the oxide by HESXRD, complemented by XRR measurements. The experiments show a remarkable sensitivity of the SOR to changes in the surface phase and morphology, in particular to the initial stages of oxidation/reduction. The data imply that SOR can detect the formation of an ultrathin PdO surface oxide layer of only 2-3 angstrom thickness.
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| 3. |
- Knudsen, Jan, et al.
(författare)
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Stroboscopic operando spectroscopy of the dynamics in heterogeneous catalysis by event-averaging
- 2021
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Ingår i: Nature Communications. - : Springer Science and Business Media LLC. - 2041-1723. ; 12:1
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Tidskriftsartikel (refereegranskat)abstract
- Heterogeneous catalyst surfaces are dynamic entities that respond rapidly to changes in their local gas environment, and the dynamics of the response is a decisive factor for the catalysts’ action and activity. Few probes are able to map catalyst structure and local gas environment simultaneously under reaction conditions at the timescales of the dynamic changes. Here we use the CO oxidation reaction and a Pd(100) model catalyst to demonstrate how such studies can be performed by time-resolved ambient pressure photoelectron spectroscopy. Central elements of the method are cyclic gas pulsing and software-based event-averaging by image recognition of spectral features. A key finding is that at 3.2 mbar total pressure a metallic, predominantly CO-covered metallic surface turns highly active for a few seconds once the O2:CO ratio becomes high enough to lift the CO poisoning effect before mass transport limitations triggers formation of a √5 oxide.
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| 4. |
- Hagman, Benjamin, et al.
(författare)
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Steps Control the Dissociation of CO2 on Cu(100)
- 2018
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Ingår i: Journal of the American Chemical Society. - : American Chemical Society (ACS). - 1520-5126 .- 0002-7863. ; 140:40, s. 12974-12979
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Tidskriftsartikel (refereegranskat)abstract
- CO2 reduction reactions, which provide one route to limit the emission of this greenhouse gas, are commonly performed over Cu-based catalysts. Here, we use ambient pressure X-ray photoelectron spectroscopy together with density functional theory to obtain an atomistic understanding of the dissociative adsorption of CO2 on Cu(100). We find that the process is dominated by the presence of steps, which promote both a lowering of the dissociation barrier and an efficient separation between adsorbed O and CO, reducing the probability for recombination. The identification of steps as sites for efficient CO2 dissociation provides an understanding that can be used in the design of future CO2 reduction catalysts.
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| 5. |
- Garcia-Martinez, Fernando, et al.
(författare)
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CO Chemisorption on Vicinal Rh(111) Surfaces Studied with a Curved Crystal
- 2020
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Ingår i: The Journal of Physical Chemistry C. - : American Chemical Society (ACS). - 1932-7447 .- 1932-7455. ; 124:17, s. 9305-9313
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Tidskriftsartikel (refereegranskat)abstract
- Curved crystal surfaces enable the systematic and accurate comparison of physical and chemical processes for a full set of vicinal crystal planes, which are probed in the very same environment. Here, we examine the early stages of the CO chemisorption on vicinal Rh(111) surfaces using a curved Rh crystal that exposes a smoothly variable density of {100} (A-type) and {111} (B-type) steps. We readily identify and quanti step and terrace species by resolving their respective core-level lines using X-ray photoelectron spectroscopy at different locations on the curved surface. Uptake experiments show similar sticking probabilities at all surface planes, subtle asymmetries between A- and B-type steps, and significantly lower saturation coverage at densely stepped surfaces as compared to the (111) plane. The analysis of the C is intensity variation across the curved sample allows us to discuss the adsorption geometry around the step edge.
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| 6. |
- Hyldgaard, Per, 1964, et al.
(författare)
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Interpretation of van der Waals density functionals
- 2014
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - : American Physical Society. - 1098-0121 .- 1550-235X .- 2469-9950 .- 2469-9969. ; 90:7
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Tidskriftsartikel (refereegranskat)abstract
- The nonlocal correlation energy in the van der Waals density functional (vdW-DF) method can be interpreted in terms of a coupling of zero-point energies of characteristic modes of semilocal exchange-correlation (xc) holes. These xc holes reflect the internal functional in the framework of the vdW-DF method. We explore the internal xc hole components, showing that they share properties with those of the generalized-gradient approximation. We use these results to illustrate the nonlocality in the vdW-DF description and analyze the vdW-DF formulation of nonlocal correlation.
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| 7. |
- Isaksson, Simon, 1988, et al.
(författare)
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Protein-Containing Lipid Bilayers Intercalated with Size-Matched Mesoporous Silica Thin Films
- 2017
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Ingår i: Nano Letters. - : American Chemical Society (ACS). - 1530-6992 .- 1530-6984. ; 17:1, s. 476-485
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Tidskriftsartikel (refereegranskat)abstract
- Proteins are key components in a multitude of biological processes, of which the functions carried out by transmembrane (membrane-spanning) proteins are especially demanding for investigations. This is because this class of protein needs to be incorporated into a lipid bilayer representing its native environment, and in addition, many experimental conditions also require a solid support for stabilization and analytical purposes. The solid support substrate may, however, limit the protein functionality due to protein material interactions and a lack of physical space. We have in this work tailored the pore size and pore ordering of a mesoporous silica thin film to match the native cell-membrane arrangement of the transmembrane protein human aquaporin 4 (hAQP4). Using neutron reflectivity (NR), we provide evidence of how substrate pores host the bulky water-soluble domain of hAQP4, which is shown to extend 7.2 nm into the pores of the substrate. Complementary surface analytical tools, including quartz crystal microbalance with dissipation monitoring (QCM-D) and fluorescence microscopy, revealed successful protein-containing supported lipid bilayer (pSLB) formation on mesoporous silica substrates, whereas pSLB formation was hampered on nonporous silica. Additionally, electron microscopy (TEM and SEM), light scattering (DLS and stopped-flow), and small-angle X-ray scattering (SAXS) were employed to provide a comprehensive characterization of this novel hybrid organic-inorganic interface, the tailoring of which is likely to be generally applicable to improve the function and stability of a broad range of membrane proteins containing water-soluble domains.
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| 8. |
- Merte, Lindsay R., et al.
(författare)
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Structure of two-dimensional Fe3O4
- 2020
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Ingår i: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 152:11
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Tidskriftsartikel (refereegranskat)abstract
- We have investigated the structure of an ultrathin iron oxide phase grown on Ag(100) using surface X-ray diffraction in combination with Hubbard-corrected density functional theory (DFT+U) calculations. The film exhibits a novel structure composed of one close-packed layer of octahedrally coordinated Fe2+ sandwiched between two close-packed layers of tetrahedrally coordinated Fe3+ and an overall stoichiometry of Fe3O4. As the structure is distinct from bulk iron oxide phases and the coupling with the silver substrate is weak, we propose that the phase should be classified as a metastable two-dimensional oxide. The chemical and physical properties are potentially interesting, thanks to the predicted charge ordering between atomic layers, and analogy with bulk ferrite spinels suggests the possibility of synthesis of a whole class of two-dimensional ternary oxides with varying electronic, optical, and chemical properties.
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| 9. |
- Music, Denis, et al.
(författare)
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Theoretical and Experimental Aspects of Current and Future Research on NbO2 Thin Film Devices
- 2021
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Ingår i: Crystals. - : MDPI AG. - 2073-4352. ; 11:2
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Forskningsöversikt (refereegranskat)abstract
- The present research front of NbO2 based memory, energy generation, and storage thin film devices is reviewed. Sputtering plasmas contain NbO, NbO2, and NbO3 clusters, affecting nucleation and growth of NbO2, often leading to a formation of nanorods and nanoslices. NbO2 (I41/a) undergoes the Mott topological transition at 1081 K to rutile (P42/mnm), yielding changes in the electronic structure, which is primarily utilized in memristors. The Seebeck coefficient is a key physical parameter governing the performance of thermoelectric devices, but its temperature behavior is still controversial. Nonetheless, they perform efficiently above 900 K. There is a great potential to improve NbO2 batteries since the theoretical capacity has not been reached, which may be addressed by future diffusion studies. Thermal management of functional materials, comprising thermal stress, thermal fatigue, and thermal shock, is often overlooked even though it can lead to failure. NbO2 exhibits relatively low thermal expansion and high elastic modulus. The future for NbO2 thin film devices looks promising, but there are issues that need to be tackled, such as dependence of properties on strain and grain size, multiple interfaces with point and extended defects, and interaction with various natural and artificial environments, enabling multifunctional applications and durable performance.
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| 10. |
- Toijer, Elin, et al.
(författare)
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Ab initio modelling of intergranular fracture of nickel containing phosphorus : Interfacial excess properties
- 2021
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Ingår i: Nuclear Materials and Energy. - : Elsevier BV. - 2352-1791. ; 28
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Tidskriftsartikel (refereegranskat)abstract
- In the present work, the impact of phosphorus impurities on the grain boundary strength of nickel has been investigated by means of density functional theory (DFT) modelling. Owing to different outcomes and trends previously reported in the literature, it is unclear whether P is strengthening or weakening the Ni grain boundary. To address this issue, we utilize three different DFT based methods: the excess-energy approach, rigid grain separation, and Rice-Wang's thermodynamic approach. The results show that the commonly used rigid model predicts P to have an increasing effect on the peak stress of Ni of up to 14%, as opposed to a reduction, which is indicated by the excess-energy approach. Employment of the Rice-Wang approach, on the other hand, displays a slight reduction in work of separation. The results show that the discrepancies between previous works can be attributed not so much to the physics of the system, but to the applied model, the partition scheme and the interpretation of the outcomes. This underlines the importance of a proper description of the fracture process, and shows that common simplifications can have a decisive impact on the observed trends.
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