Crystal, magnetic, and electronic structures, and properties of new BaMnPnF (Pn = As, Sb, Bi)
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Saparov, Bayrammurad↗
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Results for “electronic structure”
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Tuning the Electronic Structure of Anatase Through Fluorination
A highly fluorinated anatase lattice has been recently reported, providing a new class of materials whose general chemical formula is T i1-x $\square$ x X 4x O 2-4x (X - = F - or OH - ). To characterise the complex structural features of the material and the different F environments, we here apply a computational screening procedure. After deriving a polarisable force—field from DFT simulations, we screen in a step-wise fashion a large number of possible configurations differing in the positioning of the titanium vacancies ($\square$) and of the fluorine atoms. At each step only 10% of the configurations are retained. At the end of the screening procedure, a configuration is selected and simulated using DFT-based molecular dynamics. This allows us to analyse the atomic structure of the material, which is strongly disordered, leading to a strong decrease (by 0.8 eV) of the band gap compared to conventional anatase.
Science & Technology - Other Topics↗
The nature of synthetic basic ferric arsenate sulfate (Fe(AsO[subscript 4])[subscript 1;#8722;x](SO[subscript 4])[subscript x](OH)[subscript x]) and basic ferric sulfate (FeOHSO[subscript 4]): their crystallographic, molecular and electronic structure with applications in the environment and energy
Abstract not provided
Gomez, Mario A.↗
Electronic Structure Study of N, O Related Defects in GaP for Photoelectrochemical Applications
Abstract not provided
36 MATERIALS SCIENCE↗
Re-examining the Chevrel phase Mo6S8 cathode for Mg intercalation from an electronic structure perspective
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Thoele, Florian↗
A study of the electronic structure and structural stability of Gd[subscript 2]Ti[subscript 2]O[subscript 7] based glass-ceramic composites
Abstract not provided
Aluri, Esther Rani↗
Optimizing the thermoelectric performance of low-temperature SnSe compounds by electronic structure design
Figure-of-merit factor ZT depending on hope-carrier density for single and polycrystal SnSe compounds at T = 675 K.
charge transport↗
Exploring the local electronic structure and geometric arrangement of ALD Zn(O,S) buffer layers using X-ray absorption spectroscopy
This work explains the bowing effect of the band gap as a result of the changing S concentration in Zn(O,S).
Dadlani, Anup L.↗
Electronic structure and characterization of a uranyl di-15-crown-5 complex with an unprecedented sandwich structure
Understanding of the nature and extent of chemical bonding in uranyl coordination complexes is crucial for the design of new ligands for nuclear waste separation, uranium extraction from seawater, and other applications. We report in this paper the synthesis, infrared spectroscopic characterization, and quantum chemical studies of a molecular uranyl–di-15-crown-5 complex. The structure and bonding of this unique complex featuring a distinctive 6-fold coplanar coordination staggered sandwich structure and an unusual non-perpendicular orientation of the uranyl moiety are evaluated using density functional theory and chemical bonding analyses. Finally, the results provide fundamental understanding of the coordination interaction of uranyl with oxygen-donor ligands.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Predicting bond dissociation energy and bond length for bimetallic diatomic molecules: a challenge for electronic structure theory
We test the accuracy of Kohn–Sham density functional theory for strongly correlated metal–metal bonds that occur in catalytically active sites and intermediates and examine the orbitals and configurations involved to analyze the results.
catalysis (heterogeneous), materials and chemistry↗
Synthesis, photophysics and electronic structure of oxobacteriochlorins
Synthetic oxobacteriochlorins exhibit strong absorption in the deep-red window flanked by chlorins to the red and bacteriochlorins to the near-infrared.
Chemistry↗
The electronic structure of Au 25 clusters: between discrete and continuous
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Katsiev, Khabiboulakh↗