On the Generality of Molecular Volcano Plots
Sign Up to like & getrecommendations! Published in 2018 at "ChemCatChem"
DOI: 10.1002/cctc.201701709
Abstract: In homogeneous catalysis, the structure and electronic configuration of the active catalysts can vary significantly. Changes in ligation, oxidation, and spin states have the potential to influence the catalytic cycle energetics strongly that, to a… read more here.
Keywords: structure electronic; molecular volcano; volcano; generality molecular ... See more keywords
Structure and electronic properties of δ-Bi2O3 tuned by vacancy and doping: A first-principles study
Sign Up to like & getrecommendations! Published in 2021 at "Ceramics International"
DOI: 10.1016/j.ceramint.2020.08.123
Abstract: Abstract Pure Bi2O3 with high ionic conductivities is considered as a candidate material for an electrolyte in solid oxide fuel cells and oxygen separation membranes. However, its lower structural and thermal stability prevent it application… read more here.
Keywords: tuned vacancy; structure electronic; vacancy; structure ... See more keywords
Structure and electronic excitation spectra of low-lying isomers of Aun clusters (n = 2–20). A DFT study
Sign Up to like & getrecommendations! Published in 2019 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2019.112637
Abstract: Abstract The global structure optimization using the DFT-calibrated empirical potentials followed by the geometry optimization at the DFT level (BPW91/LANL2DZ) has been carried out in order to locate the low-lying isomers of Aun clusters (n = 2–20)… read more here.
Keywords: structure electronic; low lying; lying isomers; isomers aun ... See more keywords
Crystal Structure, Electronic Structure and Photoluminescence Properties of KLaMgWO 6 :Eu 3+ Phosphors
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Luminescence"
DOI: 10.1016/j.jlumin.2018.01.053
Abstract: Abstract A variety of Eu3+-activated KLaMgWO6 phosphors were synthesized by a traditional high temperature solid state reaction method in air atmosphere. By using geometric optimization and Rietveld analysis, the detailed structural properties were derived for… read more here.
Keywords: structure electronic; crystal structure; structure photoluminescence; electronic structure ... See more keywords
Structure and electronic properties of CaAl12Fe O19 hibonites
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Solid State Chemistry"
DOI: 10.1016/j.jssc.2020.121650
Abstract: Abstract Dilution of iron in the AM12O19 has shown promising coupling of magnetic and electric properties in the hexaferrites. We have prepared samples of low iron content in the isostructural hibonite, CaAl12−xFexO19, to investigate the… read more here.
Keywords: caal12fe o19; structure electronic; properties caal12fe; electronic properties ... See more keywords
RuAl2: Structure, electronic and elastic properties from first-principles
Sign Up to like & getrecommendations! Published in 2017 at "Materials Research Bulletin"
DOI: 10.1016/j.materresbull.2017.04.041
Abstract: Abstract RuAl 2 shows the abnormal semiconductor property. However, the relationship between structure, electronic and mechanical properties of RuAl 2 is not well understood. In this paper, we systematically investigate the structural stability, electronic and… read more here.
Keywords: structure electronic; osal type; type structure; structure ... See more keywords
First-principles calculations of structure and electronic properties of aluminum doped by Ge, Sn and Pb
Sign Up to like & getrecommendations! Published in 2018 at "Physica B: Condensed Matter"
DOI: 10.1016/j.physb.2018.07.033
Abstract: Abstract Based on the first-principles calculation of plane wave ultra-soft pseudo-potential technology, the geometrical properties, impurity formation energy and electronic structures of Al doped by Ge, Sn and Pb were investigated. The structures and energies… read more here.
Keywords: structure electronic; calculations structure; electronic properties; structure ... See more keywords
Synthesis, structure, and electronic properties of late first-row transition metal complexes of fluorinated alkoxides and aryloxides
Sign Up to like & getrecommendations! Published in 2020 at "Polyhedron"
DOI: 10.1016/j.poly.2020.114765
Abstract: Abstract The synthesis, structure, and electronic properties of several series of late first-row transition metal complexes stabilized by highly-fluorinated alkoxide and aryloxide (ORF) ligands, including partially fluorinated OAr’ (3,5-OC6H3(CF3)2)− and fully fluorinated OArF (OC6F5)−, perfluoro-tbutoxide… read more here.
Keywords: structure electronic; late first; metal; electronic properties ... See more keywords
Structure, electronic and optical properties of LaNbO 4 : An experimental and first-principles study
Sign Up to like & getrecommendations! Published in 2018 at "Solid State Communications"
DOI: 10.1016/j.ssc.2018.04.006
Abstract: Abstract In this work, LaNbO4 polycrystalline with monoclinic structure was prepared by traditional high-temperature solid-state reaction method. Its structure was determined by X-ray diffraction and its unit cell parameters were obtained with Rietveld refinement method.… read more here.
Keywords: structure electronic; properties lanbo; lanbo experimental; optical properties ... See more keywords
Molecular Structure and Electronic Properties of para-Hexaphenyl Monolayer on Atomically Flat Rutile TiO2(110)
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.9b11533
Abstract: The structure and stability of a molecular wetting layer of the rodlike organic semiconductor molecule para-hexaphenyl grown at room temperature on atomically flat titanium dioxide TiO2(110) surfac... read more here.
Keywords: structure electronic; tio2 110; molecular structure; para hexaphenyl ... See more keywords
First-Principles Study on the Structure, Electronic, and Optical Properties of Cs2AgBiBr6-xClx Mixed-Halide Double Perovskites
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.9b11827
Abstract: Double halide perovskites Cs2AgBiX6 (X = Cl, Br) have been proposed as promising nontoxic materials with enhanced chemical stability for the optoelectronic application. Controllably tuning the band... read more here.
Keywords: structure electronic; principles study; electronic optical; halide ... See more keywords