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Structure and properties of mixed valent CeFeAl.
J Phys Condens Matter
October 2024
UGC-DAE Consortium for Scientific Research, Mumbai Centre, BARC Campus, Trombay, Mumbai 400085, India.
Temperature dependent magnetic, electrical transport and thermal properties of polycrystalline orthorhombic CeFeAlintermetallic compound have been studied along with its isostructural La counterpart, LaFeAl. For the cerium compound, low fieldmagnetization exhibits an antiferromagnetic like ordering () ∼ 4 K. The main feature of the magnetic susceptibility plot is a broad hump spanning a large temperature range, indicating mixed valence of Ce in the compound, in good agreement with reported literature.
View Article and Find Full Text PDFGiant Rashba-splitting of one-dimensional metallic states in Bi dimer lines on InAs(100).
Nanoscale
August 2024
CNR-Istituto di Struttura della Materia (CNR-ISM), Strada Statale 14 km 163.5, 34149 Trieste, Italy.
Bismuth produces different types of ordered superstructures on the InAs(100) surface, depending on the growth procedure and coverage. The (2 × 1) phase forms at completion of one Bi monolayer and consists of a uniformly oriented array of parallel lines of Bi dimers. Scanning tunneling and core level spectroscopies demonstrate its metallic character, in contrast with the semiconducting properties expected on the basis of the electron counting principle.
View Article and Find Full Text PDFA new parameterization of the DFT/CIS method with applications to core-level spectroscopy.
J Chem Phys
July 2024
Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA.
Time-dependent density functional theory (TD-DFT) within a restricted excitation space is an efficient means to compute core-level excitation energies using only a small subset of the occupied orbitals. However, core-to-valence excitation energies are significantly underestimated when standard exchange-correlation functionals are used, which is partly traceable to systemic issues with TD-DFT's description of Rydberg and charge-transfer excited states. To mitigate this, we have implemented an empirically modified combination of configuration interaction with single substitutions (CIS) based on Kohn-Sham orbitals, which is known as "DFT/CIS.
View Article and Find Full Text PDFLiquid-jet photoemission spectroscopy as a structural tool: site-specific acid-base chemistry of vitamin C.
Phys Chem Chem Phys
July 2024
Department of Physical Chemistry, University of Chemistry and Technology, Technická 5, 16628 Prague, Czech Republic.
Liquid-jet photoemission spectroscopy (LJ-PES) directly probes the electronic structure of solutes and solvents. It also emerges as a novel tool to explore chemical structure in aqueous solutions, yet the scope of the approach has to be examined. Here, we present a pH-dependent liquid-jet photoelectron spectroscopic investigation of ascorbic acid (vitamin C).
View Article and Find Full Text PDFAnion-Dependent Strength Scale of Interactions in Ionic Liquids from X-ray Photoelectron Spectroscopy, Ab Initio Molecular Dynamics, and Density Functional Theory.
J Phys Chem B
May 2024
Department of Chemistry, University of Reading, Reading RG6 6DX, U.K.
Using a combination of experiments and calculations, we have gained new insights into the nature of anion-cation interactions in ionic liquids (ILs). An X-ray photoelectron spectroscopy (XPS)-derived anion-dependent electrostatic interaction strength scale, determined using XPS core-level binding energies for IL cations, is presented here for 39 different anions, with at least 18 new anions included. Linear correlations of experimental XPS core-level binding energies for IL cations with (a) calculated core binding energies (ab initio molecular dynamics (AIMD) simulations were used to generate high-quality model IL structures followed by single-point density functional theory (DFT) to obtain calculated core binding energies), (b) experimental XPS core-level binding energies for IL anions, and (c) other anion-dependent interaction strength scales led to three main conclusions.
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