scholarly journals Optical anisotropy and electronic structures ofCdMoO4andCdWO4crystals: Polarized reflection measurements, x-ray photoelectron spectroscopy, and electronic structure calculations

2008 ◽  
Vol 77 (15) ◽  
Author(s):  
Masami Fujita ◽  
Minoru Itoh ◽  
Tsuyoshi Katagiri ◽  
Daisuke Iri ◽  
Mamoru Kitaura ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Photoelectron Spectroscopy ◽  
Electronic Structures ◽  
Optical Anisotropy ◽  
Electronic Structure Calculations ◽  
X Ray ◽  
Structure Calculations

Revealing chemical ordering in Pt–Co nanoparticles using electronic structure calculations and X-ray photoelectron spectroscopy

2015 ◽  
Vol 17 (42) ◽  
pp. 28298-28310 ◽  
Author(s):  
Gábor Kovács ◽  
Sergey M. Kozlov ◽  
Iva Matolínová ◽  
Mykhailo Vorokhta ◽  
Vladimír Matolín ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Photoelectron Spectroscopy ◽  
Shell Structure ◽  
Density Functional ◽  
Electronic Structure Calculations ◽  
Optimization Method ◽  
X Ray ◽  
Chemical Ordering ◽  
Co Nanoparticles ◽  
Structure Calculations

PtYCo1−Y-core@Co-rich-subsurface@Pt-shell structure is identified in several nm large Pt–Co particles using X-ray photoelectron spectroscopy and an optimization method based on density-functional calculations.

scholarly journals Negative ion photoelectron spectroscopy of P2N3−: electron affinity and electronic structures of P2N3˙

2016 ◽  
Vol 7 (7) ◽  
pp. 4667-4675 ◽  
Author(s):  
Gao-Lei Hou ◽  
Bo Chen ◽  
Wesley J. Transue ◽  
David A. Hrovat ◽  
Christopher C. Cummins ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Electron Affinity ◽  
Photoelectron Spectroscopy ◽  
Electronic Structures ◽  
Electronic Structure Calculations ◽  
Negative Ion ◽  
Aromatic Molecule ◽  
High Level ◽  
Structure Calculations

The newly synthesized P2N3−, a planar all-inorganic aromatic molecule is investigated by negative ion photoelectron spectroscopy and high-level ab initio electronic structure calculations.

Electronic structures of methylated azaferrocenes and their borane adducts: Photoelectron spectroscopy and electronic structure calculations

2012 ◽  
Vol 41 (13) ◽  
pp. 3675 ◽  
Author(s):  
Tim J. Brunker ◽  
Branka Kovač ◽  
Konrad Kowalski ◽  
Walther Polit ◽  
Rainer F. Winter ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Photoelectron Spectroscopy ◽  
Electronic Structures ◽  
Electronic Structure Calculations ◽  
Structure Calculations

scholarly journals Synthesis and Molecular Properties of Partially Fluorinated DNTTs

2020 ◽  
Author(s):  
Matthias W Tripp ◽  
Daniel Bischof ◽  
Maximilian Dreher ◽  
Gregor Witte ◽  
Ulrich Koert
Keyword(s):  
Thin Films ◽  
Electronic Structure ◽  
Absorption Spectroscopy ◽  
Electronic Structures ◽  
Electronic Structure Calculations ◽  
X Ray ◽  
Wittig Olefination ◽  
X Ray Absorption ◽  
Homo Lumo ◽  
Structure Calculations

1,2,3,4-Tetrafluoro-dinaphthothienothiophene (F4DNTT) and 1,2,3,4,8,9,10,11-octafluoro-dinaphthothienothiophene (F8DNTT) were synthesized via bisthiomethyl alkene intermediates which were accessible by McMurry coupling or Wittig olefination of partially fluorinated naphthalene precursors. DFT-based electronic structure calculations, X-ray absorption spectroscopy (NEXAFS) and UV/Vis measurements were used for HOMO/LUMO gap determination and to analyse the electronic structures of the partially fluorinated DNTTs. Reduced exciton binding was observed in thin films

scholarly journals Synthesis and Molecular Properties of Partially Fluorinated DNTTs

2020 ◽  
Author(s):  
Matthias W Tripp ◽  
Daniel Bischof ◽  
Maximilian Dreher ◽  
Gregor Witte ◽  
Ulrich Koert
Keyword(s):  
Thin Films ◽  
Electronic Structure ◽  
Absorption Spectroscopy ◽  
Electronic Structures ◽  
Electronic Structure Calculations ◽  
X Ray ◽  
Wittig Olefination ◽  
X Ray Absorption ◽  
Homo Lumo ◽  
Structure Calculations

1,2,3,4-Tetrafluoro-dinaphthothienothiophene (F4DNTT) and 1,2,3,4,8,9,10,11-octafluoro-dinaphthothienothiophene (F8DNTT) were synthesized via bisthiomethyl alkene intermediates which were accessible by McMurry coupling or Wittig olefination of partially fluorinated naphthalene precursors. DFT-based electronic structure calculations, X-ray absorption spectroscopy (NEXAFS) and UV/Vis measurements were used for HOMO/LUMO gap determination and to analyse the electronic structures of the partially fluorinated DNTTs. Reduced exciton binding was observed in thin films

Crystal structure characterization and electronic structure of a rare-earth-containing Zintl phase in the Yb–Al–Sb family: Yb3AlSb3

2021 ◽  
Vol 77 (6) ◽  
Author(s):  
Rongqing Shang ◽  
An T. Nguyen ◽  
Allan He ◽  
Susan M. Kauzlarich
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
Rare Earth ◽  
Electronic Structure Calculations ◽  
Structure Characterization ◽  
Charge Balance ◽  
X Ray Diffraction ◽  
Zintl Phase ◽  
X Ray ◽  
Structure Calculations

A rare-earth-containing compound, ytterbium aluminium antimonide, Yb3AlSb3 (Ca3AlAs3-type structure), has been successfully synthesized within the Yb–Al–Sb system through flux methods. According to the Zintl formalism, this structure is nominally made up of (Yb2+)3[(Al1−)(1b – Sb2−)2(2b – Sb1−)], where 1b and 2b indicate 1-bonded and 2-bonded, respectively, and Al is treated as part of the covalent anionic network. The crystal structure features infinite corner-sharing AlSb4 tetrahedra, [AlSb2Sb2/2]6−, with Yb2+ cations residing between the tetrahedra to provide charge balance. Herein, the synthetic conditions, the crystal structure determined from single-crystal X-ray diffraction data, and electronic structure calculations are reported.

Sign in / Sign up

Export Citation Format

Share Document