Local Electronic Structure in γ-LiAlO2 Studied by Single-Crystal 27Al NMR and DFT Calculations

2016 ◽  
Vol 120 (40) ◽  
pp. 7839-7846 ◽  
Author(s):  
Thomas Bräuniger ◽  
Burkhard Groh ◽  
Igor L. Moudrakovski ◽  
Sylvio Indris
Keyword(s):  
Electronic Structure ◽  
Dft Calculations ◽  
Single Crystal ◽  
27Al Nmr ◽  
Local Electronic Structure

scholarly journals Surface defects and their impact on the electronic structure of Mo-doped CaO films: an STM and DFT study

2014 ◽  
Vol 16 (25) ◽  
pp. 12764-12772 ◽  
Author(s):  
Yi Cui ◽  
Xiang Shao ◽  
Stefano Prada ◽  
Livia Giordano ◽  
Gianfranco Pacchioni ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Dft Calculations ◽  
Scanning Tunneling Microscopy ◽  
Surface Defects ◽  
Dft Study ◽  
Scanning Tunneling ◽  
Tunneling Microscopy ◽  
Local Electronic Structure

Scanning tunneling microscopy and DFT calculations are used to probe the local electronic structure of a Mo-doped CaO film.

Novel nickel–cobalt phosphite with face-sharing octahedra derived electrocatalyst for efficient water splitting

2019 ◽  
Vol 6 (8) ◽  
pp. 2014-2023 ◽  
Author(s):  
Jian Wu ◽  
Lingling Lin ◽  
Francois J. Morvan ◽  
Juan Du ◽  
Weibin Fan
Keyword(s):  
Electronic Structure ◽  
Catalytic Activity ◽  
Dft Calculations ◽  
Water Splitting ◽  
Exchange Effect ◽  
Structural Motifs ◽  
Nickel Cobalt ◽  
Local Electronic Structure

Nickel–cobalt phosphite (CoNiPO) including local structural motifs with face-sharing octahedra shows excellent OER activity. The derivatized electrocatalyst (NiP2@CoNiPO) exhibits high HER activity. DFT calculations indicated the super-exchange effect in CoNiPO can adjust local electronic structure and improve their catalytic activity.

scholarly journals Local Electronic Structure in AlN Studied by Single-Crystal 27Al and 14N NMR and DFT Calculations

Molecules ◽  
2020 ◽  
Vol 25 (3) ◽  
pp. 469 ◽  
Author(s):  
Otto E. O. Zeman ◽  
Igor L. Moudrakovski ◽  
Carsten Hartmann ◽  
Sylvio Indris ◽  
Thomas Bräuniger
Keyword(s):  
Chemical Shift ◽  
Dft Calculations ◽  
Single Crystal ◽  
Coupling Constants ◽  
Quadrupolar Coupling ◽  
Quadrupole Coupling ◽  
Local Electronic Structure ◽  
Optical Alignment ◽  
Experimental Values ◽  
Optimized Geometries

Both the chemical shift and quadrupole coupling tensors for 14 N and 27 Al in the wurtzite structure of aluminum nitride have been determined to high precision by single-crystal NMR spectroscopy. A homoepitaxially grown AlN single crystal with known morphology was used, which allowed for optical alignment of the crystal on the goniometer axis. From the analysis of the rotation patterns of 14 N ( I = 1 ) and 27 Al ( I = 5 / 2 ), the quadrupolar coupling constants were determined to χ ( 14 N ) = ( 8.19 ± 0.02 ) kHz, and χ ( 27 Al ) = ( 1.914 ± 0.001 ) MHz. The chemical shift parameters obtained from the data fit were δ i s o = − ( 292.6 ± 0.6 ) ppm and δ Δ = − ( 1.9 ± 1.1 ) ppm for 14 N, and (after correcting for the second-order quadrupolar shift) δ i s o = ( 113.6 ± 0.3 ) ppm and δ Δ = ( 12.7 ± 0.6 ) ppm for 27 Al. DFT calculations of the NMR parameters for non-optimized crystal geometries of AlN generally did not match the experimental values, whereas optimized geometries came close for 27 Al with χ ¯ calc = ( 1.791 ± 0.003 ) MHz, but not for 14 N with χ ¯ calc = − ( 19.5 ± 3.3 ) kHz.

Synthesis, Characterization, and Theoretical Studies of cis-Dichloridobis(8-quinolinethiolato)tin(IV) and bis(8-Sulfanylquinolinium) Hexachloridostannate(IV) Derivatives

2020 ◽  
Vol 73 (12) ◽  
pp. 1128
Author(s):  
Rajesh Deka ◽  
Arup Sarkar ◽  
Harkesh B. Singh ◽  
Peter C. Junk ◽  
David R. Turner ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Dft Calculations ◽  
Single Crystal ◽  
Dimethyl Sulfoxide ◽  
Molecular Structures ◽  
Theoretical Studies ◽  
X Ray Diffraction ◽  
X Ray ◽  
Structural Characterisation ◽  
Structure Properties

The structural characterisation of bis(8-sulfanylquinolinium) hexachloridostannate(iv) (2) is reported and the variable reaction behaviour of this compound in different solvents has been explored. In particular, attempted recrystallization of 2 from chloroform and dichloromethane affords two polymorphs of cis-dichloridobis(8-quinolinethiolato)tin(iv), 3m and 3t, respectively. Attempted recrystallization of 2 from methanol gives crystals of 8,8′-dithiodiquinolinium hexachloridostannate(iv) 4. When 2 is dissolved in dimethyl sulfoxide in the presence of air, it undergoes oxidation to afford diquinolinyl-8,8′-disulfide 5. The molecular structures of the isolated compounds 2–4 are unambiguously authenticated by single crystal X-ray diffraction studies. The electronic structure properties of all the isolated compounds 2–4 are thoroughly studied by DFT calculations.

EELS Measurement of the Local Electronic Structure of Copper Atoms Segregated to Aluminum Grain Boundaries

1996 ◽  
Vol 54 ◽  
pp. 342-343
Author(s):  
S.J. Splinter ◽  
J. Bruley ◽  
P.E. Batson ◽  
D.A. Smith ◽  
R. Rosenberg
Keyword(s):  
Electronic Structure ◽  
Grain Boundaries ◽  
Boundary Segregation ◽  
Thin Layers ◽  
Nominal Composition ◽  
Spatially Resolved ◽  
Service Lifetime ◽  
Heat Treated ◽  
Probe Size ◽  
Local Electronic Structure

It has long been known that the addition of Cu to Al interconnects improves the resistance to electromigration failure. It is generally accepted that this improvement is the result of Cu segregation to Al grain boundaries. The exact mechanism by which segregated Cu increases service lifetime is not understood, although it has been suggested that the formation of thin layers of θ-CuA12 (or some metastable substoichiometric precursor, θ’ or θ”) at the boundaries may be necessary. This paper reports measurements of the local electronic structure of Cu atoms segregated to Al grain boundaries using spatially resolved EELS in a UHV STEM. It is shown that segregated Cu exists in a chemical environment similar to that of Cu atoms in bulk θ-phase precipitates.Films of 100 nm thickness and nominal composition Al-2.5wt%Cu were deposited by sputtering from alloy targets onto NaCl substrates. The samples were solution heat treated at 748K for 30 min and aged at 523K for 4 h to promote equilibrium grain boundary segregation. EELS measurements were made using a Gatan 666 PEELS spectrometer interfaced to a VG HB501 STEM operating at 100 keV. The probe size was estimated to be 1 nm FWHM. Grain boundaries with the narrowest projected width were chosen for analysis. EDX measurements of Cu segregation were made using a VG HB603 STEM.

A novel ligand with –NH2 and –COOH-decorated Co/Fe-based oxide for an efficient overall water splitting: dual modulation roles of active sites and local electronic structure

2020 ◽  
Vol 10 (18) ◽  
pp. 6266-6273
Author(s):  
Yalan Zhang ◽  
Zebin Yu ◽  
Ronghua Jiang ◽  
Jung Huang ◽  
Yanping Hou ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Water Splitting ◽  
Energy Demand ◽  
Active Sites ◽  
Electrode Materials ◽  
Global Energy ◽  
Overall Water Splitting ◽  
Local Electronic Structure ◽  
Electrochemical Water Splitting

Excellent electrochemical water splitting with remarkable durability can provide a solution to satisfy the increasing global energy demand in which the electrode materials play an important role.

DFT calculations of electronic structure evaluation and intermolecular interactions of p53-derived peptides with cytotoxic effect on breast cancer

2021 ◽  
Vol 140 (8) ◽  
Author(s):  
Carolina Barrientos-Salcedo ◽  
Maricarmen Lara-Rodríguez ◽  
Linda Campos-Fernández ◽  
Martha Legorreta-Herrera ◽  
Isabel Soto-Cruz ◽  
...  
Keyword(s):  
Breast Cancer ◽  
Electronic Structure ◽  
Dft Calculations ◽  
Intermolecular Interactions ◽  
Cytotoxic Effect ◽  
Structure Evaluation
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