Determination of the valence electronic structure of condensed trimethylaluminum by photoelectron spectroscopy and molecular‐orbital calculations

1988 ◽  
Vol 6 (6) ◽  
pp. 3115-3119 ◽  
Author(s):  
T. Motooka ◽  
A. Rockett ◽  
P. Fons ◽  
J. E. Greene ◽  
W. R. Salaneck ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Molecular Orbital ◽  
Photoelectron Spectroscopy ◽  
Molecular Orbital Calculations ◽  
Valence Electronic Structure

ChemInform Abstract: ELECTRONIC STRUCTURE OF DIAZOCYCLOPENTADIENE, A STUDY USING LOW AND HIGH ENERGY PHOTOELECTRON SPECTROSCOPY AND AB INITIO MOLECULAR ORBITAL CALCULATIONS

1974 ◽  
Vol 5 (29) ◽  
Author(s):  
LEON J. AARONS ◽  
JOSEPH A. CONNOR ◽  
IAN H. HILLIER ◽  
MARILYN SCHWARZ ◽  
D. ROBERT LLOYD
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Photoelectron Spectroscopy ◽  
High Energy ◽  
Molecular Orbital Calculations

Gas-Phase Tautomerism in the Triazoles and Tetrazoles: A Study by Photoelectron Spectroscopy and ab Initio Molecular Orbital Calculations

1981 ◽  
Vol 36 (11) ◽  
pp. 1246-1252 ◽  
Author(s):  
Michael H. Palmer ◽  
Isobel Simpson ◽  
J. Ross Wheeler
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Molecular Orbital ◽  
Photoelectron Spectroscopy ◽  
Relative Stability ◽  
Photoelectron Spectra ◽  
Equilibrium Geometry ◽  
Molecular Orbital Calculations ◽  
Methyl Derivatives

The photoelectron spectra of the tautomeric 1,2,3,- and 1,2,4-triazole and 1,2,3,4-tetrazole systems have been compared with the corresponding N-methyl derivatives. The dominant tautomers in the gas phase have been identified as 2 H-1,2,3-triazole, 1 H-1,2,4-triazole and 2H-tetrazole.Full optimisation of the equilibrium geometry by ab initio molecular orbital methods leads to the same conclusions, for relative stability of the tautomers in each of the triazoles, but the calculations wrongly predict the tetrazole tautomerism.

scholarly journals Determination of the valence band edge of Fe oxide nanoparticles dispersed in aqueous solution through resonant photoelectron spectroscopy from a liquid microjet

2021 ◽  
Author(s):  
Giorgia Olivieri ◽  
Gregor Kladnik ◽  
Dean Cvetko ◽  
Matthew A. Brown
Keyword(s):  
Aqueous Solution ◽  
Electronic Structure ◽  
Valence Band ◽  
Photoelectron Spectroscopy ◽  
Band Edge ◽  
Photoemission Spectroscopy ◽  
Oxide Nanoparticles ◽  
Valence Band Edge ◽  
Resonant Photoemission

The electronic structure of hydrated nanoparticles can be unveiled by coupling a liquid microjet with a resonant photoemission spectroscopy.

scholarly journals A Study of Interfacial Electronic Structure at the CuPc/CsPbI2Br Interface

Crystals ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 547
Author(s):  
Zengguang Tang ◽  
Liujiang Zhang ◽  
Zhenhuang Su ◽  
Zhen Wang ◽  
Li Chen ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Molecular Orbital ◽  
Photoelectron Spectroscopy ◽  
High Performance ◽  
Energy Gap ◽  
Hole Transport ◽  
Hole Injection ◽  
Band Bending ◽  
Valance Band Maximum ◽  
Interfacial Electronic Structure

In this article, CsPbI2Br perovskite thin films were spin-coated on FTO, on which CuPc was deposited by thermal evaporation. The electronic structure at the CsPbI2Br/CuPc interface was examined during the CuPc deposition by in situ X-ray photoelectron spectroscopy (XPS) and ultraviolet photoelectron spectroscopy (UPS) measurements. No downward band bending was resolved at the CsPbI2Br side, whereas there is ~0.23 eV upward band bending as well as a dipole of ~0.08 eV identified at the molecular side. Although the hole injection barrier as indicated by the energy gap from CsPbI2Br valance band maximum (VBM) to CuPc highest occupied molecular orbital (HOMO) was estimated to be ~0.26 eV, favoring hole extraction from CsPbI2Br to CuPc, the electron blocking barrier of ~0.04 eV as indicated by the offset between CsPbI2Br conduction band minimum (CBM) and CuPc lowest unoccupied molecular orbital (LUMO) is too small to efficiently block electron transfer. Therefore, the present experimental study implies that CuPc may not be a promising hole transport material for high-performance solar cells using CsPbI2Br as active layer.

The electronic structure of some heterocycles with bridgehead nitrogen: photoelectron spectra and ab initio molecular orbital calculations

1977 ◽  
Vol 42 ◽  
pp. 85-101 ◽  
Author(s):  
Michael H. Palmer ◽  
Derek Leaver ◽  
John D. Nisbet ◽  
Ross W. Millar ◽  
Russell Egdell
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Photoelectron Spectra ◽  
Molecular Orbital Calculations ◽  
Bridgehead Nitrogen
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