Experimental and theoretical evidence of charge transfer in multi-component alloys – how chemical interactions reduce atomic size mismatch

Ab-initio simulations of a multi-component alloy using density functional theory (DFT) were combined with experiments on thin films of the same material using X-ray photoelectron spectroscopy (XPS) to study the...

Download Full-text

Physical genetics: Cross-breeding density functional theory and X-ray photoelectron spectroscopy to rationalize chemical shifts of binding energies in solid compounds

Solid State Sciences ◽

10.1016/j.solidstatesciences.2020.106359 ◽

2020 ◽

Vol 110 ◽

pp. 106359

Author(s):

Horst P. Beck ◽

Giuliano Moretti

Keyword(s):

Density Functional Theory ◽

Photoelectron Spectroscopy ◽

Density Functional ◽

Chemical Shifts ◽

Binding Energies ◽

Breeding Density ◽

Functional Theory ◽

X Ray ◽

Cross Breeding ◽

Solid Compounds

Download Full-text

SIMULATION OF THE ELECTRONIC STRUCTURE OF C(C2H)4 AND Ge(C2H)4 BY THE DENSITY FUNCTIONAL THEORY USING X-RAY PHOTOELECTRON SPECTROSCOPY DATA

Journal of Structural Chemistry ◽

10.1134/s0022476621110044 ◽

2021 ◽

Vol 62 (11) ◽

pp. 1684-1693

Author(s):

M. M. Tatevosyan ◽

T. N. Zhukova ◽

V. G. Vlasenko

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Photoelectron Spectroscopy ◽

Density Functional ◽

Spectroscopy Data ◽

Functional Theory ◽

X Ray ◽

The Density Functional Theory

Download Full-text

A study of the molecular and electronic structures of the indium(I) phospholyls [In(η5-P2C3But3)] and [In(η5-P3C2But2)] by X-ray diffraction, photoelectron spectroscopy and density functional theory †

Journal of the Chemical Society Dalton Transactions ◽

10.1039/b001793k ◽

2000 ◽

pp. 1715-1721 ◽

Cited By ~ 24

Author(s):

Guy K. B. Clentsmith ◽

F. Geoffrey N. Cloke ◽

Matthew D. Francis ◽

Jennifer C. Green, ◽

Peter B. Hitchcock ◽

...

Keyword(s):

Density Functional Theory ◽

Photoelectron Spectroscopy ◽

Electronic Structures ◽

Density Functional ◽

X Ray Diffraction ◽

Functional Theory ◽

X Ray

Download Full-text

Carbon reaction and diffusion on Ni(111), Ni(100), and Fe(110): Kinetic parameters from x-ray photoelectron spectroscopy and density functional theory analysis

The Journal of Chemical Physics ◽

10.1063/1.2971177 ◽

2008 ◽

Vol 129 (8) ◽

pp. 084704 ◽

Cited By ~ 37

Author(s):

A. Wiltner ◽

Ch. Linsmeier ◽

T. Jacob

Keyword(s):

Density Functional Theory ◽

Kinetic Parameters ◽

Photoelectron Spectroscopy ◽

Density Functional ◽

Theory Analysis ◽

Functional Theory ◽

X Ray ◽

And Diffusion ◽

Reaction And Diffusion

Download Full-text

The SCO (OCS) edward-lemieux effect is controlled by a P-orbital on oxygen. Evidence from electron momentum spectroscopy, photoelectron spectroscopy, X-ray crystallography, and density functional theory

Israel Journal of Chemistry ◽

10.1560/dy9j-0f0n-uuy5-7clb ◽

2000 ◽

Vol 40 (3-4) ◽

pp. 343-355 ◽

Cited By ~ 7

Author(s):

Saul Wolfe ◽

Zheng Shi

Keyword(s):

Density Functional Theory ◽

Photoelectron Spectroscopy ◽

Density Functional ◽

Functional Theory ◽

Electron Momentum ◽

X Ray ◽

X Ray Crystallography ◽

Electron Momentum Spectroscopy

Download Full-text

Insights into the electronic structure of OsO2 using soft and hard x-ray photoelectron spectroscopy in combination with density functional theory

Physical Review Materials ◽

10.1103/physrevmaterials.3.025001 ◽

2019 ◽

Vol 3 (2) ◽

Cited By ~ 1

Author(s):

Anna Regoutz ◽

Alex M. Ganose ◽

Lars Blumenthal ◽

Christoph Schlueter ◽

Tien-Lin Lee ◽

...

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Photoelectron Spectroscopy ◽

Density Functional ◽

Functional Theory ◽

X Ray

Download Full-text

Metallization of conjugated polymers: x-ray photoelectron spectroscopy and density functional theory

10.1109/stsm.1994.835225 ◽

1994 ◽

Author(s):

A. Selmani ◽

A. Lachkar ◽

E. Sacher

Keyword(s):

Density Functional Theory ◽

Conjugated Polymers ◽

Photoelectron Spectroscopy ◽

Density Functional ◽

Functional Theory ◽

X Ray

Download Full-text

Functional K-doping of eumelanin thin films: Density functional theory and soft x-ray spectroscopy experiments in the frame of the macrocyclic protomolecule model

The Journal of Chemical Physics ◽

10.1063/1.4719211 ◽

2012 ◽

Vol 136 (20) ◽

pp. 204703 ◽

Cited By ~ 3

Author(s):

P. Borghetti ◽

P. Ghosh ◽

C. Castellarin-Cudia ◽

A. Goldoni ◽

L. Floreano ◽

...

Keyword(s):

Thin Films ◽

Density Functional Theory ◽

Density Functional ◽

Functional Theory ◽

X Ray

Download Full-text

New insight brought by density functional theory on the chemical state of alaninol on Cu(100): Energetics and interpretation of x-ray photoelectron spectroscopy data

The Journal of Chemical Physics ◽

10.1063/1.2888562 ◽

2008 ◽

Vol 128 (11) ◽

pp. 114709 ◽

Cited By ~ 13

Author(s):

S. Irrera ◽

D. Costa

Keyword(s):

Density Functional Theory ◽

Photoelectron Spectroscopy ◽

Density Functional ◽

Chemical State ◽

Spectroscopy Data ◽

Functional Theory ◽

X Ray

Download Full-text

Valence band study of thermoelectric Zintl-phaseSrZn2Sb2andYbZn2Sb2: X-ray photoelectron spectroscopy and density functional theory

Physical Review B ◽

10.1103/physrevb.81.205204 ◽

2010 ◽

Vol 81 (20) ◽

Cited By ~ 29

Author(s):

Espen Flage-Larsen ◽

Spyros Diplas ◽

Øystein Prytz ◽

Eric S. Toberer ◽

Andrew F. May

Keyword(s):

Density Functional Theory ◽

Valence Band ◽

Photoelectron Spectroscopy ◽

Density Functional ◽

Functional Theory ◽

X Ray

Download Full-text